2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}acetamide

• ChemBase编号: 595456
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(CCCSc1ccc(cc1)C)C)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)CC1N(C)C(=O)N(C1=O)C)C
• InChI: InChI=1S/C18H25N3O3S/c1-13-6-8-14(9-7-13)25-11-5-10-19(2)16(22)12-15-17(23)21(4)18(24)20(15)3/h6-9,15H,5,10-12H2,1-4H3
• InChIKey: JPEPRDRTUNPKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{3-[(4-methylphenyl)thio]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.190979
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4640347
• LogD (pH = 7.4): 1.4640347
• Log P: 1.4640347
• 摩尔折射率: 99.7881 cm^3
• 极化性: 38.3089 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.7
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7