methyl 3-[(3,4-dimethoxyphenyl)methyl]-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: 458290
• 分子式: C26H30N2O6S
• 平均质量: 498.5912
• 单一同位素质量: 498.18245769
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)OC)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H30N2O6S/c1-31-21-5-4-19(14-22(21)32-2)16-27-9-6-20-25(26(30)33-3)23(15-24(29)28(20)11-10-27)34-12-7-18-8-13-35-17-18/h4-5,8,13-15,17H,6-7,9-12,16H2,1-3H3
• InChIKey: DYOJVNKTTCHQGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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-(3,4-dimethoxybenzyl)-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): 1.0247078
• LogD (pH = 7.4): 2.5124462
• Log P: 2.723684
• 摩尔折射率: 136.3522 cm^3
• 极化性: 51.59706 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.72
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7