4-[(2-methoxypyridin-3-yl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 672612
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C17H17N3O3/c1-19-14-8-4-3-7-13(14)17(22)20(11-15(19)21)10-12-6-5-9-18-16(12)23-2/h3-9H,10-11H2,1-2H3
• InChIKey: MXLKAHFMKSSVPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxypyridin-3-yl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[(2-methoxypyridin-3-yl)methyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-[(2-methoxypyridin-3-yl)methyl]-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0172732
• LogD (pH = 7.4): 1.0179224
• Log P: 1.0179306
• 摩尔折射率: 85.582 cm^3
• 极化性: 32.2269 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.01
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3