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methyl 3-{[2-(furan-2-yl)phenyl]methyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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ChemBase ID:
470488
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Molecular Formular:
C28H32N2O6
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Molecular Mass:
492.56348
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Monoisotopic Mass:
492.22603675
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)n1CCN(Cc1c(c3occc3)cccc1)CC2)OCC1OCCCC1)C(=O)OC
Canonical SMILES:
COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)Cc1ccccc1c1ccco1
InChI:
InChI=1S/C28H32N2O6/c1-33-28(32)27-23-11-12-29(18-20-7-2-3-9-22(20)24-10-6-16-35-24)13-14-30(23)26(31)17-25(27)36-19-21-8-4-5-15-34-21/h2-3,6-7,9-10,16-17,21H,4-5,8,11-15,18-19H2,1H3
InChIKey:
ROSDMVNBQYUMHR-UHFFFAOYSA-N
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Cite this record
CBID:470488 http://www.chembase.cn/molecule-470488.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 3-{[2-(furan-2-yl)phenyl]methyl}-9-(oxan-2-ylmethoxy)-7-oxo-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-(furan-2-yl)phenyl]methyl}-9-(oxan-2-ylmethoxy)-7-oxo-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-(2-furyl)benzyl]-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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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5
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H Donor
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0
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LogD (pH = 5.5)
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0.44716612
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LogD (pH = 7.4)
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2.19695
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Log P
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2.8160799
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Molar Refractivity
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137.3352 cm3
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Polarizability
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53.50533 Å3
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Polar Surface Area
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81.45 Å2
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Rotatable Bonds
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8
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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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4.01
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LOG S
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-4.02
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Polar Surface Area
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83.14 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent