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

• ChemBase编号: 438756
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1n(cnc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(Cc2cncn2Cc2ccccc2)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C21H20N4O2/c1-23-19-10-6-5-9-18(19)21(27)24(14-20(23)26)13-17-11-22-15-25(17)12-16-7-3-2-4-8-16/h2-11,15H,12-14H2,1H3
• InChIKey: KXYHBUKDQNACAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-benzyl-1H-imidazol-5-yl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[(3-benzylimidazol-4-yl)methyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-[(1-benzyl-1H-imidazol-5-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0816594
• LogD (pH = 7.4): 1.5186334
• Log P: 1.5484971
• 摩尔折射率: 103.3038 cm^3
• 极化性: 38.754665 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.22
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4