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

• ChemBase编号: 565421
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C15H17N5O3/c1-7-3-4-9-13(8(7)2)19-11(17-9)6-16-12(21)5-10-14(22)20-15(23)18-10/h3-4,10H,5-6H2,1-2H3,(H,16,21)(H,17,19)(H2,18,20,22,23)
• InChIKey: YASFQOIFBQZQTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.626502
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.44145095
• LogD (pH = 7.4): -0.008713332
• Log P: 0.0042058476
• 摩尔折射率: 81.2268 cm^3
• 极化性: 32.14709 Å^3
• 极化表面积: 115.98 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: 4
• Log P: -0.28
• LOG S: -2.57
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 4