N,4-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 856981
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2cc(SC)ccc2)C)ccc1C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C20H23N3O2S/c1-14-7-8-16(12-18(14)23-10-9-21-20(23)25)19(24)22(2)13-15-5-4-6-17(11-15)26-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,25)
• InChIKey: DKHWWIKFNFEOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N,4-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N,4-dimethyl-N-[3-(methylthio)benzyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9577317
• LogD (pH = 7.4): 2.957732
• Log P: 2.957732
• 摩尔折射率: 106.9258 cm^3
• 极化性: 40.2075 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5