2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]acetamide

• ChemBase编号: 458085
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(=O)NC(C1=O)CC(=O)NCc1cc2[nH]c(nc2cc1)C)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C17H21N5O3/c1-3-6-22-16(24)14(21-17(22)25)8-15(23)18-9-11-4-5-12-13(7-11)20-10(2)19-12/h4-5,7,14H,3,6,8-9H2,1-2H3,(H,18,23)(H,19,20)(H,21,25)
• InChIKey: WIFBKZHFDRFSBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]acetamide
• 别名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.5180235
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6484264
• LogD (pH = 7.4): 0.0976644
• Log P: 0.13026777
• 摩尔折射率: 90.4274 cm^3
• 极化性: 35.890404 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.14
• LOG S: -2.89
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6