methyl 3-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-9-(cyclopentyloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 560834
• 分子式: C26H27ClN2O6
• 平均质量: 498.95538
• 单一同位素质量: 498.15576427
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(=O)c3c(oc1)ccc(c3)Cl)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1coc2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C26H27ClN2O6/c1-33-26(32)24-20-8-9-28(14-16-15-34-21-7-6-17(27)12-19(21)25(16)31)10-11-29(20)23(30)13-22(24)35-18-4-2-3-5-18/h6-7,12-13,15,18H,2-5,8-11,14H2,1H3
• InChIKey: VBEGXJZKRUZGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-9-(cyclopentyloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(6-chloro-4-oxochromen-3-yl)methyl]-9-(cyclopentyloxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-9-(cyclopentyloxy)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0392897
• LogD (pH = 7.4): 2.7584045
• Log P: 2.7825606
• 摩尔折射率: 132.7164 cm^3
• 极化性: 50.366985 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.02
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5