methyl 3-(2H-1,3-benzodioxol-5-ylmethyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 333935
• 分子式: C27H29N3O6
• 平均质量: 491.53566
• 单一同位素质量: 491.20563566
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(OCO2)cc1)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H29N3O6/c1-33-27(32)26-21-8-10-29(17-20-6-7-22-23(14-20)36-18-35-22)11-12-30(21)25(31)15-24(26)34-13-3-5-19-4-2-9-28-16-19/h2,4,6-7,9,14-16H,3,5,8,10-13,17-18H2,1H3
• InChIKey: LCTOMODBCSQXOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2H-1,3-benzodioxol-5-ylmethyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2H-1,3-benzodioxol-5-ylmethyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1,3-benzodioxol-5-ylmethyl)-7-oxo-9-[3-(3-pyridinyl)propoxy]-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.16975735
• LogD (pH = 7.4): 1.9072533
• Log P: 2.1087143
• 摩尔折射率: 134.531 cm^3
• 极化性: 51.310806 Å^3
• 极化表面积: 90.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.93
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 8