N-[2-(2,3-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 604796
• 分子式: C15H17Cl2N3O3
• 平均质量: 358.21978
• 单一同位素质量: 357.06469678
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1c(c(Cl)ccc1)Cl)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C15H17Cl2N3O3/c1-19-11(14(22)20(2)15(19)23)8-12(21)18-7-6-9-4-3-5-10(16)13(9)17/h3-5,11H,6-8H2,1-2H3,(H,18,21)
• InChIKey: NSYQGCQXVZDKQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.869371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5620412
• LogD (pH = 7.4): 1.562041
• Log P: 1.5620412
• 摩尔折射率: 87.0649 cm^3
• 极化性: 33.71078 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.37
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5