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3-(3-ethynylbenzoyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
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ChemBase ID:
460020
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Molecular Formular:
C25H29N3O4
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Molecular Mass:
435.51546
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Monoisotopic Mass:
435.21580642
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)n1CCN(C(=O)c1cc(C#C)ccc1)CC2)OC)C(=O)NCCC(C)C
Canonical SMILES:
C#Cc1cccc(c1)C(=O)N1CCn2c(CC1)c(C(=O)NCCC(C)C)c(cc2=O)OC
InChI:
InChI=1S/C25H29N3O4/c1-5-18-7-6-8-19(15-18)25(31)27-12-10-20-23(24(30)26-11-9-17(2)3)21(32-4)16-22(29)28(20)14-13-27/h1,6-8,15-17H,9-14H2,2-4H3,(H,26,30)
InChIKey:
XRXNRCWHZDBNKV-UHFFFAOYSA-N
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Cite this record
CBID:460020 http://www.chembase.cn/molecule-460020.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(3-ethynylbenzoyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
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IUPAC Traditional name
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3-(3-ethynylbenzoyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
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Synonyms
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3-(3-ethynylbenzoyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.156617
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.401304
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LogD (pH = 7.4)
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1.4013053
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Log P
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1.4013053
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Molar Refractivity
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122.8258 cm3
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Polarizability
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46.381897 Å3
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Polar Surface Area
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78.95 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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2.33
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LOG S
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-5.75
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Polar Surface Area
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80.64 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent