3-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide

• ChemBase编号: 823575
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(C(=O)CCC1NC(=O)NC1=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C16H21N3O4S/c1-24-12-4-2-11(3-5-12)10-19(8-9-20)14(21)7-6-13-15(22)18-16(23)17-13/h2-5,13,20H,6-10H2,1H3,(H2,17,18,22,23)
• InChIKey: OAIXLVXHBFQSEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.63766
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.068359494
• LogD (pH = 7.4): 0.06591412
• Log P: 0.06839083
• 摩尔折射率: 91.6098 cm^3
• 极化性: 35.36201 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: -0.02
• LOG S: -3.06
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 8