2-{[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}-N-(2-methylphenyl)acetamide

• ChemBase编号: 504014
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: N(C(=O)CNC(CC(SC)(C)C)C)c1c(C)cccc1
• Canonical SMILES: CSC(CC(NCC(=O)Nc1ccccc1C)C)(C)C
• InChI: InChI=1S/C16H26N2OS/c1-12-8-6-7-9-14(12)18-15(19)11-17-13(2)10-16(3,4)20-5/h6-9,13,17H,10-11H2,1-5H3,(H,18,19)
• InChIKey: WTBQCXVKFJCMAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}-N-(2-methylphenyl)acetamide
• IUPAC传统名: 2-{[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}-N-(2-methylphenyl)acetamide
• 别名: 2-{[1,3-dimethyl-3-(methylthio)butyl]amino}-N-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.644134
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.2330092
• LogD (pH = 7.4): 1.8407838
• Log P: 3.1472352
• 摩尔折射率: 89.508 cm^3
• 极化性: 34.465546 Å^3
• 极化表面积: 41.13 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: 2.72
• LOG S: -3.67
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 7