methyl 3-(2H-1,3-benzodioxole-5-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 698301
• 分子式: C25H24N2O7S
• 平均质量: 496.53226
• 单一同位素质量: 496.13042212
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc3c(OCO3)cc1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H24N2O7S/c1-31-25(30)23-18-6-8-26(24(29)16-4-5-19-20(13-16)34-15-33-19)9-10-27(18)22(28)14-21(23)32-11-7-17-3-2-12-35-17/h2-5,12-14H,6-11,15H2,1H3
• InChIKey: GIIZAMQHODIVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2H-1,3-benzodioxole-5-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2H-1,3-benzodioxole-5-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1,3-benzodioxol-5-ylcarbonyl)-7-oxo-9-[2-(2-thienyl)ethoxy]-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): 2.151295
• LogD (pH = 7.4): 2.151295
• Log P: 2.151295
• 摩尔折射率: 129.4163 cm^3
• 极化性: 48.581635 Å^3
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.49
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 6