methyl 3-[(4-methoxy-3-methylphenyl)methyl]-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: 332390
• 分子式: C26H30N2O5S
• 平均质量: 482.5918
• 单一同位素质量: 482.18754307
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)C)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C26H30N2O5S/c1-18-15-19(6-7-22(18)31-2)17-27-10-8-21-25(26(30)32-3)23(16-24(29)28(21)12-11-27)33-13-9-20-5-4-14-34-20/h4-7,14-16H,8-13,17H2,1-3H3
• InChIKey: SNUJQLBFQOGLFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-methoxy-3-methylphenyl)methyl]-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-[(4-methoxy-3-methylphenyl)methyl]-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-(4-methoxy-3-methylbenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4521804
• LogD (pH = 7.4): 3.1223328
• Log P: 3.527216
• 摩尔折射率: 134.8247 cm^3
• 极化性: 50.82607 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.4
• LOG S: -4.6
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7