methyl 3-[2-(methylsulfanyl)benzoyl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 741768
• 分子式: C25H25N3O5S
• 平均质量: 479.5481
• 单一同位素质量: 479.15149192
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(SC)cccc1)CC2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccccc1SC
• InChI: InChI=1S/C25H25N3O5S/c1-32-25(31)23-19-9-12-27(24(30)18-5-3-4-6-21(18)34-2)13-14-28(19)22(29)15-20(23)33-16-17-7-10-26-11-8-17/h3-8,10-11,15H,9,12-14,16H2,1-2H3
• InChIKey: KOWXXPJCKDZTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(methylsulfanyl)benzoyl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(methylsulfanyl)benzoyl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[2-(methylthio)benzoyl]-7-oxo-9-(4-pyridinylmethoxy)-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): 1.6327908
• LogD (pH = 7.4): 1.7355354
• Log P: 1.7370638
• 摩尔折射率: 132.4961 cm^3
• 极化性: 49.593887 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: 1.93
• LOG S: -4.65
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5