5-(3,5-dimethylphenyl)thiophene-2-carboxamide

• ChemBase编号: 374946
• 分子式: C13H13NOS
• 平均质量: 231.31342
• 单一同位素质量: 231.07178504
• SMILES: s1c(c2cc(cc(c2)C)C)ccc1C(=O)N
• Canonical SMILES: Cc1cc(C)cc(c1)c1ccc(s1)C(=O)N
• InChI: InChI=1S/C13H13NOS/c1-8-5-9(2)7-10(6-8)11-3-4-12(16-11)13(14)15/h3-7H,1-2H3,(H2,14,15)
• InChIKey: JPEHEJQBACIQRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dimethylphenyl)thiophene-2-carboxamide
• IUPAC传统名: 5-(3,5-dimethylphenyl)thiophene-2-carboxamide
• 别名: 5-(3,5-dimethylphenyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.4075418
• LogD (pH = 7.4): 3.4075418
• Log P: 3.4075418
• 摩尔折射率: 67.029 cm^3
• 极化性: 26.316412 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.036309

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.75
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 2