4-(4-methoxy-3,5-dimethylphenyl)thiophene-2-carboxamide

• ChemBase编号: 324745
• 分子式: C14H15NO2S
• 平均质量: 261.3394
• 单一同位素质量: 261.08234973
• SMILES: c1(cc(c2cc(c(c(c2)C)OC)C)cs1)C(=O)N
• Canonical SMILES: COc1c(C)cc(cc1C)c1csc(c1)C(=O)N
• InChI: InChI=1S/C14H15NO2S/c1-8-4-10(5-9(2)13(8)17-3)11-6-12(14(15)16)18-7-11/h4-7H,1-3H3,(H2,15,16)
• InChIKey: YTQWTWULGVNZRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxy-3,5-dimethylphenyl)thiophene-2-carboxamide
• IUPAC传统名: 4-(4-methoxy-3,5-dimethylphenyl)thiophene-2-carboxamide
• 别名: 4-(4-methoxy-3,5-dimethylphenyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.817822
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2531643
• LogD (pH = 7.4): 3.2531645
• Log P: 3.2531643
• 摩尔折射率: 73.7081 cm^3
• 极化性: 28.816212 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.68
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 3