N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-(2,4-dioxoimidazolidin-1-yl)-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 316466
• 分子式: C15H18ClN3O4S
• 平均质量: 371.83912
• 单一同位素质量: 371.07065475
• SMILES: C1(=O)NC(=O)CN1CC(=O)N(CCSc1ccc(Cl)cc1)CCO
• Canonical SMILES: OCCN(C(=O)CN1CC(=O)NC1=O)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C15H18ClN3O4S/c16-11-1-3-12(4-2-11)24-8-6-18(5-7-20)14(22)10-19-9-13(21)17-15(19)23/h1-4,20H,5-10H2,(H,17,21,23)
• InChIKey: KEMXXYGRKBUHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-(2,4-dioxoimidazolidin-1-yl)-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-2-(2,4-dioxoimidazolidin-1-yl)-N-(2-hydroxyethyl)acetamide
• 别名: N-{2-[(4-chlorophenyl)thio]ethyl}-2-(2,4-dioxoimidazolidin-1-yl)-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.617744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.023989063
• LogD (pH = 7.4): -0.026548903
• Log P: -0.023956325
• 摩尔折射率: 91.7912 cm^3
• 极化性: 35.46379 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 2.14
• LOG S: -3.74
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 8