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

• ChemBase编号: 840978
• 分子式: C25H26N2O6S
• 平均质量: 482.54874
• 单一同位素质量: 482.15115756
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3OCOc3ccc1)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C25H26N2O6S/c1-30-25(29)23-19-5-8-26(14-18-3-2-4-20-24(18)33-16-32-20)9-10-27(19)22(28)13-21(23)31-11-6-17-7-12-34-15-17/h2-4,7,12-13,15H,5-6,8-11,14,16H2,1H3
• InChIKey: ZJZQPGALXMNSOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2H-1,3-benzodioxol-4-ylmethyl)-7-oxo-9-[2-(thiophen-3-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-benzodioxol-4-ylmethyl)-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1,3-benzodioxol-4-ylmethyl)-7-oxo-9-[2-(3-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): 1.128731
• LogD (pH = 7.4): 2.5094135
• Log P: 2.66226
• 摩尔折射率: 129.1927 cm^3
• 极化性: 49.041145 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.6
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7