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

• ChemBase编号: 461238
• 分子式: C23H23N3O5S
• 平均质量: 453.51082
• 单一同位素质量: 453.13584185
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ncccc1)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccccn1
• InChI: InChI=1S/C23H23N3O5S/c1-30-23(29)21-18-5-9-25(22(28)17-4-2-3-8-24-17)10-11-26(18)20(27)14-19(21)31-12-6-16-7-13-32-15-16/h2-4,7-8,13-15H,5-6,9-12H2,1H3
• InChIKey: WCIMOBORIIZHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(pyridine-2-carbonyl)-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 7-oxo-3-(pyridine-2-carbonyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(2-pyridinylcarbonyl)-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): 1.5637846
• LogD (pH = 7.4): 1.5637999
• Log P: 1.5638001
• 摩尔折射率: 121.226 cm^3
• 极化性: 45.179188 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -4.61
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6