methyl 3-[(4-methoxy-2,5-dimethylphenyl)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: 434475
• 分子式: C27H32N2O5S
• 平均质量: 496.61838
• 单一同位素质量: 496.20319313
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(c(cc1C)OC)C)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C27H32N2O5S/c1-18-14-23(32-3)19(2)13-21(18)16-28-8-5-22-26(27(31)33-4)24(15-25(30)29(22)10-9-28)34-11-6-20-7-12-35-17-20/h7,12-15,17H,5-6,8-11,16H2,1-4H3
• InChIKey: NUGCMOLADQXIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-methoxy-2,5-dimethylphenyl)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-[(4-methoxy-2,5-dimethylphenyl)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-(4-methoxy-2,5-dimethylbenzyl)-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

Provided by Chembridge

• 质子供体: 0
• Log P: 4.85
• LOG S: -5.22
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6

JChem

• LogD (pH = 5.5): 1.5915236
• LogD (pH = 7.4): 3.3311722
• Log P: 3.908198
• 摩尔折射率: 139.9714 cm^3
• 极化性: 52.584602 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0