5-(5-chloro-2-methoxyphenyl)-N,N-dimethylthiophene-2-carboxamide

• ChemBase编号: 483531
• 分子式: C14H14ClNO2S
• 平均质量: 295.78446
• 单一同位素质量: 295.04337737
• SMILES: c1(sc(C(=O)N(C)C)cc1)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1c1ccc(s1)C(=O)N(C)C)Cl
• InChI: InChI=1S/C14H14ClNO2S/c1-16(2)14(17)13-7-6-12(19-13)10-8-9(15)4-5-11(10)18-3/h4-8H,1-3H3
• InChIKey: PDRLMPJQTUXNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-2-methoxyphenyl)-N,N-dimethylthiophene-2-carboxamide
• IUPAC传统名: 5-(5-chloro-2-methoxyphenyl)-N,N-dimethylthiophene-2-carboxamide
• 别名: 5-(5-chloro-2-methoxyphenyl)-N,N-dimethylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2744246
• LogD (pH = 7.4): 3.2744246
• Log P: 3.2744246
• 摩尔折射率: 78.008 cm^3
• 极化性: 30.849323 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 2.98
• LOG S: -3.9
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3