N-[1-(2,5-dimethylphenyl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 864735
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: c1(C(NC(=O)CSc2ccncc2)C)c(ccc(c1)C)C
• Canonical SMILES: O=C(NC(c1cc(C)ccc1C)C)CSc1ccncc1
• InChI: InChI=1S/C17H20N2OS/c1-12-4-5-13(2)16(10-12)14(3)19-17(20)11-21-15-6-8-18-9-7-15/h4-10,14H,11H2,1-3H3,(H,19,20)
• InChIKey: PQOHHGCYKJGOBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-dimethylphenyl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-[1-(2,5-dimethylphenyl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-[1-(2,5-dimethylphenyl)ethyl]-2-(pyridin-4-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.165123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.033108
• LogD (pH = 7.4): 3.1335752
• Log P: 3.1350644
• 摩尔折射率: 88.7249 cm^3
• 极化性: 34.17703 Å^3
• 极化表面积: 41.99 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: 2.77
• LOG S: -3.76
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5