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

• ChemBase编号: 466191
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(CCSc2ccccc2)CC)ccc1C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)N1CCNC1=O)C)CCSc1ccccc1
• InChI: InChI=1S/C21H25N3O2S/c1-3-23(13-14-27-18-7-5-4-6-8-18)20(25)17-10-9-16(2)19(15-17)24-12-11-22-21(24)26/h4-10,15H,3,11-14H2,1-2H3,(H,22,26)
• InChIKey: PXWXSZPMDFCBTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(phenylsulfanyl)ethyl]benzamide
• IUPAC传统名: N-ethyl-4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(phenylsulfanyl)ethyl]benzamide
• 别名: N-ethyl-4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[2-(phenylthio)ethyl]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): 3.132102
• LogD (pH = 7.4): 3.1321023
• Log P: 3.1321023
• 摩尔折射率: 111.354 cm^3
• 极化性: 42.05413 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.29
• LOG S: -3.95
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7