methyl 3-(2-methoxy-2-phenylacetyl)-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: 355517
• 分子式: C26H28N2O6S
• 平均质量: 496.57532
• 单一同位素质量: 496.16680763
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(c1ccccc1)OC)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCc1cscc1)c1ccccc1
• InChI: InChI=1S/C26H28N2O6S/c1-32-24(19-6-4-3-5-7-19)25(30)27-11-8-20-23(26(31)33-2)21(16-22(29)28(20)13-12-27)34-14-9-18-10-15-35-17-18/h3-7,10,15-17,24H,8-9,11-14H2,1-2H3
• InChIKey: SGDCCONBOKPXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxy-2-phenylacetyl)-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-(2-methoxy-2-phenylacetyl)-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-[methoxy(phenyl)acetyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3037555
• LogD (pH = 7.4): 2.3037555
• Log P: 2.3037555
• 摩尔折射率: 133.8957 cm^3
• 极化性: 50.632725 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: 4.23
• LOG S: -4.88
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 7