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methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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ChemBase ID:
320090
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Molecular Formular:
C25H24N2O7S
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Molecular Mass:
496.53226
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Monoisotopic Mass:
496.13042212
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)n1CCN(C(=O)c1cc3c(OCCO3)cc1)CC2)OCc1sccc1)C(=O)OC
Canonical SMILES:
COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc2c(c1)OCCO2
InChI:
InChI=1S/C25H24N2O7S/c1-31-25(30)23-18-6-7-26(24(29)16-4-5-19-20(13-16)33-11-10-32-19)8-9-27(18)22(28)14-21(23)34-15-17-3-2-12-35-17/h2-5,12-14H,6-11,15H2,1H3
InChIKey:
CPSQKPYNXITZER-UHFFFAOYSA-N
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Cite this record
CBID:320090 http://www.chembase.cn/molecule-320090.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-7-oxo-9-(thiophen-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-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-7-oxo-9-(thiophen-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-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-7-oxo-9-(2-thienylmethoxy)-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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1.7525327
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LogD (pH = 7.4)
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1.752533
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Log P
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1.752533
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Molar Refractivity
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129.7414 cm3
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Polarizability
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48.659576 Å3
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Polar Surface Area
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94.61 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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7
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H Donor
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0
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Log P
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2.58
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LOG S
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-4.79
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Polar Surface Area
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96.3 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