N-cyclopropyl-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 531799
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)CN1C(=O)NC(=O)C1(C)C)C1CC1
• InChI: InChI=1S/C18H23N3O3S/c1-18(2)16(23)19-17(24)21(18)11-15(22)20(13-6-7-13)10-12-4-8-14(25-3)9-5-12/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H,19,23,24)
• InChIKey: UVXONXSOKJWSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: N-cyclopropyl-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: N-cyclopropyl-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-[4-(methylthio)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7116237
• LogD (pH = 7.4): 1.710861
• Log P: 1.7116333
• 摩尔折射率: 97.4329 cm^3
• 极化性: 37.659225 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.4
• LOG S: -3.88
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6