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methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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ChemBase ID:
470576
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Molecular Formular:
C26H28N4O5
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Molecular Mass:
476.52432
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Monoisotopic Mass:
476.20597002
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)n1CCN(C(=O)c1cc(N(C)C)ccc1)CC2)OCc1ncccc1)C(=O)OC
Canonical SMILES:
COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1)N(C)C
InChI:
InChI=1S/C26H28N4O5/c1-28(2)20-9-6-7-18(15-20)25(32)29-12-10-21-24(26(33)34-3)22(16-23(31)30(21)14-13-29)35-17-19-8-4-5-11-27-19/h4-9,11,15-16H,10,12-14,17H2,1-3H3
InChIKey:
JUMJOZGETKBYAP-UHFFFAOYSA-N
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Cite this record
CBID:470576 http://www.chembase.cn/molecule-470576.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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IUPAC Traditional name
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methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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Synonyms
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methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
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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)
H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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1.2831957
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LogD (pH = 7.4)
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1.2981697
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Log P
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1.2983624
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Molar Refractivity
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133.6436 cm3
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Polarizability
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49.530365 Å3
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Polar Surface Area
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92.28 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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1.75
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LOG S
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-4.98
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Polar Surface Area
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93.97 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