2-(dimethylamino)-2-(2-methylphenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 438006
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C19H24N2OS/c1-14-7-5-6-8-17(14)18(21(2)3)19(22)20-13-15-9-11-16(23-4)12-10-15/h5-12,18H,13H2,1-4H3,(H,20,22)
• InChIKey: KYPQGKXAPJJXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[4-(methylthio)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.398614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9885972
• LogD (pH = 7.4): 3.5843818
• Log P: 3.8874273
• 摩尔折射率: 99.5622 cm^3
• 极化性: 38.53574 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.98
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6