4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(propylsulfanyl)ethyl]benzamide

• ChemBase编号: 334576
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCSCCC)ccc1C
• Canonical SMILES: CCCSCCNC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C16H23N3O2S/c1-3-9-22-10-7-17-15(20)13-5-4-12(2)14(11-13)19-8-6-18-16(19)21/h4-5,11H,3,6-10H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: UUSKTLIVZZDNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(propylsulfanyl)ethyl]benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(propylsulfanyl)ethyl]benzamide
• 别名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(propylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.818654
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9492869
• LogD (pH = 7.4): 1.949287
• Log P: 1.949287
• 摩尔折射率: 91.1053 cm^3
• 极化性: 34.328823 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.93
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7