2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 631873
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1ccc(n2c(ncc2)C)cc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H21N5O3/c1-12-19-8-9-23(12)14-6-4-13(5-7-14)11-20-16(24)10-15-17(25)22(3)18(26)21(15)2/h4-9,15H,10-11H2,1-3H3,(H,20,24)
• InChIKey: AWASUODORAFQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.18055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0006673
• LogD (pH = 7.4): -0.18269801
• Log P: -0.048480213
• 摩尔折射率: 105.0894 cm^3
• 极化性: 36.828773 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.44
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5