5-(3-ethoxyphenyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 653966
• 分子式: C14H15NO2S
• 平均质量: 261.3394
• 单一同位素质量: 261.08234973
• SMILES: s1c(C(=O)NC)ccc1c1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)c1ccc(s1)C(=O)NC
• InChI: InChI=1S/C14H15NO2S/c1-3-17-11-6-4-5-10(9-11)12-7-8-13(18-12)14(16)15-2/h4-9H,3H2,1-2H3,(H,15,16)
• InChIKey: AEJFHTMNTNGMAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethoxyphenyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-(3-ethoxyphenyl)-N-methylthiophene-2-carboxamide
• 别名: 5-(3-ethoxyphenyl)-N-methylthiophene-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.91
• LOG S: -3.59
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2

JChem

• LogD (pH = 5.5): 2.8035116
• LogD (pH = 7.4): 2.8035116
• Log P: 2.8035116
• 摩尔折射率: 73.0551 cm^3
• 极化性: 28.980305 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.36953
• 质子受体: 2
• 质子供体: 1