N-[2-(4-methylphenyl)propan-2-yl]-3-(methylsulfanyl)propanamide

• ChemBase编号: 761064
• 分子式: C14H21NOS
• 平均质量: 251.38764
• 单一同位素质量: 251.1343853
• SMILES: C(NC(=O)CCSC)(c1ccc(cc1)C)(C)C
• Canonical SMILES: CSCCC(=O)NC(c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C14H21NOS/c1-11-5-7-12(8-6-11)14(2,3)15-13(16)9-10-17-4/h5-8H,9-10H2,1-4H3,(H,15,16)
• InChIKey: ZJZNNMGTZTVTOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylphenyl)propan-2-yl]-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[2-(4-methylphenyl)propan-2-yl]-3-(methylsulfanyl)propanamide
• 别名: N-[1-methyl-1-(4-methylphenyl)ethyl]-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 14.818545
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.186577
• LogD (pH = 7.4): 3.1865773
• Log P: 3.1865773
• 摩尔折射率: 75.1546 cm^3
• 极化性: 29.257622 Å^3
• 极化表面积: 29.1 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: 1
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.39
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5