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

• ChemBase编号: 686322
• 分子式: C24H27ClN2O6
• 平均质量: 474.93398
• 单一同位素质量: 474.15576427
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H27ClN2O6/c1-30-24(29)23-18-6-7-26(13-15-10-19-20(11-17(15)25)32-14-31-19)8-9-27(18)22(28)12-21(23)33-16-4-2-3-5-16/h10-12,16H,2-9,13-14H2,1H3
• InChIKey: UEVVUUFDKFFHHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(6-chloro-2H-1,3-benzodioxol-5-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-2H-1,3-benzodioxol-5-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-1,3-benzodioxol-5-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): 1.7803737
• LogD (pH = 7.4): 2.7750769
• Log P: 2.8274302
• 摩尔折射率: 123.9373 cm^3
• 极化性: 47.56733 Å^3
• 极化表面积: 77.54 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: 4.06
• LOG S: -2.11
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5