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

• ChemBase编号: 352886
• 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(C(=O)COc1ccccc1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)COc1ccccc1
• InChI: InChI=1S/C25H26N2O6S/c1-31-25(30)24-20-9-11-26(23(29)17-33-18-6-3-2-4-7-18)12-13-27(20)22(28)16-21(24)32-14-10-19-8-5-15-34-19/h2-8,15-16H,9-14,17H2,1H3
• InChIKey: MZDNXHQODWEVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(2-phenoxyacetyl)-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 7-oxo-3-(2-phenoxyacetyl)-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(phenoxyacetyl)-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

• Acid pKa: 16.571236
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1907907
• LogD (pH = 7.4): 2.1907907
• Log P: 2.1907907
• 摩尔折射率: 128.941 cm^3
• 极化性: 48.79368 Å^3
• 极化表面积: 85.38 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: 3.23
• LOG S: -4.43
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 8