N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 417270
• 分子式: C15H18ClN3O4S
• 平均质量: 371.83912
• 单一同位素质量: 371.07065475
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(CCSc1ccc(Cl)cc1)CCO
• Canonical SMILES: OCCN(C(=O)CC1NC(=O)NC1=O)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C15H18ClN3O4S/c16-10-1-3-11(4-2-10)24-8-6-19(5-7-20)13(21)9-12-14(22)18-15(23)17-12/h1-4,12,20H,5-9H2,(H2,17,18,22,23)
• InChIKey: KJQFIKXFUVNFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)acetamide
• 别名: N-{2-[(4-chlorophenyl)thio]ethyl}-2-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.627515
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2013046
• LogD (pH = 7.4): 0.19880156
• Log P: 0.20133664
• 摩尔折射率: 91.3392 cm^3
• 极化性: 35.46379 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 1.43
• LOG S: -3.13
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 8