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

• ChemBase编号: 450305
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1c(OCCC)cccc1)C)C
• Canonical SMILES: CCCOc1ccccc1CCNC(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H25N3O4/c1-4-11-25-15-8-6-5-7-13(15)9-10-19-16(22)12-14-17(23)21(3)18(24)20(14)2/h5-8,14H,4,9-12H2,1-3H3,(H,19,22)
• InChIKey: MSMCZIHRXJRYMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.196991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0756109
• LogD (pH = 7.4): 1.0756108
• Log P: 1.0756109
• 摩尔折射率: 93.1911 cm^3
• 极化性: 36.03602 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.21
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8