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

• ChemBase编号: 715824
• 分子式: C16H20ClN3O3S
• 平均质量: 369.8663
• 单一同位素质量: 369.0913902
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCCSc1ccc(Cl)cc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClN3O3S/c1-19-13(15(22)20(2)16(19)23)10-14(21)18-8-3-9-24-12-6-4-11(17)5-7-12/h4-7,13H,3,8-10H2,1-2H3,(H,18,21)
• InChIKey: REWCPHMAOQWMSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.121574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3309819
• LogD (pH = 7.4): 1.3309819
• Log P: 1.3309819
• 摩尔折射率: 94.655 cm^3
• 极化性: 36.622166 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.25
• LOG S: -2.96
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7