2-[(dimethylcarbamoyl)amino]-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide

• ChemBase编号: 742447
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)CNC(=O)N(C)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)[nH]c(=O)[nH]2)CNC(=O)N(C)C
• InChI: InChI=1S/C13H17N5O3/c1-18(2)13(21)15-7-11(19)14-6-8-3-4-9-10(5-8)17-12(20)16-9/h3-5H,6-7H2,1-2H3,(H,14,19)(H,15,21)(H2,16,17,20)
• InChIKey: LRUSHXPAOOKXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 12.696328
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.9014523
• LogD (pH = 7.4): -0.9014543
• Log P: -0.90145224
• 摩尔折射率: 79.1856 cm^3
• 极化性: 28.450447 Å^3
• 极化表面积: 102.57 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: 4
• Log P: -0.69
• LOG S: -2.04
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 4