N-[(2-chlorophenyl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 784355
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1c(Cl)cccc1)CC=C)C)C
• Canonical SMILES: C=CCN(C(=O)CC1N(C)C(=O)N(C1=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3O3/c1-4-9-21(11-12-7-5-6-8-13(12)18)15(22)10-14-16(23)20(3)17(24)19(14)2/h4-8,14H,1,9-11H2,2-3H3
• InChIKey: BIGBFHSJQCJHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(2-chlorobenzyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.170298
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6242611
• LogD (pH = 7.4): 1.624261
• Log P: 1.6242611
• 摩尔折射率: 91.5645 cm^3
• 极化性: 35.158146 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.62
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6