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methyl 3-(4-methylpentanoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
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ChemBase ID:
450139
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Molecular Formular:
C23H29N3O5
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Molecular Mass:
427.49346
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Monoisotopic Mass:
427.21072104
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)n1CCN(C(=O)CCC(C)C)CC2)OCc1cnccc1)C(=O)OC
Canonical SMILES:
COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)CCC(C)C
InChI:
InChI=1S/C23H29N3O5/c1-16(2)6-7-20(27)25-10-8-18-22(23(29)30-3)19(13-21(28)26(18)12-11-25)31-15-17-5-4-9-24-14-17/h4-5,9,13-14,16H,6-8,10-12,15H2,1-3H3
InChIKey:
FCGGLFWJIUPZET-UHFFFAOYSA-N
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Cite this record
CBID:450139 http://www.chembase.cn/molecule-450139.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 3-(4-methylpentanoyl)-7-oxo-9-(pyridin-3-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-(4-methylpentanoyl)-7-oxo-9-(pyridin-3-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-(4-methylpentanoyl)-7-oxo-9-(3-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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5
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H Donor
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0
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LogD (pH = 5.5)
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1.0716263
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LogD (pH = 7.4)
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1.1305451
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Log P
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1.1313645
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Molar Refractivity
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117.4442 cm3
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Polarizability
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44.54244 Å3
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Polar Surface Area
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89.04 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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6
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H Donor
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0
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Log P
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1.55
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LOG S
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-3.45
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Polar Surface Area
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90.73 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent