2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase编号: 641023
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)CC1C(=O)NC(=O)N1)C
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C15H17N5O3/c1-19(13(21)7-10-14(22)18-15(23)17-10)8-12-16-9-5-3-4-6-11(9)20(12)2/h3-6,10H,7-8H2,1-2H3,(H2,17,18,22,23)
• InChIKey: WOLKBLIRXUOCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.630074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6686361
• LogD (pH = 7.4): -0.57912576
• Log P: -0.5752848
• 摩尔折射率: 80.9378 cm^3
• 极化性: 32.221027 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.49
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4