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

• ChemBase编号: 443394
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C20H18N4O2/c1-13-17(22-16-9-5-4-8-15(16)21-13)11-24-12-19(25)23(2)18-10-6-3-7-14(18)20(24)26/h3-10H,11-12H2,1-2H3
• InChIKey: PRGNQUIFQNSJBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-methyl-4-[(3-methylquinoxalin-2-yl)methyl]-3H-1,4-benzodiazepine-2,5-dione
• 别名: 1-methyl-4-[(3-methylquinoxalin-2-yl)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): 1.3373581
• LogD (pH = 7.4): 1.3374897
• Log P: 1.3374914
• 摩尔折射率: 96.4239 cm^3
• 极化性: 38.07413 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.32
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2