methyl 3-(6-methylpyridine-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 405017
• Molecular Formular: C27H29N3O5
• Molecular Mass: 475.53626
• Monoisotopic Mass: 475.21072104
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cnc(cc1)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C27H29N3O5/c1-19-10-11-21(18-28-19)26(32)29-13-12-22-25(27(33)34-2)23(17-24(31)30(22)15-14-29)35-16-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,17-18H,6,9,12-16H2,1-2H3
• InChIKey: ZLOBDGVBLLXSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(6-methylpyridine-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(6-methylpyridine-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(6-methyl-3-pyridinyl)carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9447643
• LogD (pH = 7.4): 1.9730725
• Log P: 1.9734466
• Molar Refractivity: 133.6847 cm^3
• Polarizability: 50.07359 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.87
• LOG S: -5.71
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 7