5-[3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide

• ChemBase编号: 670226
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: s1c(C(=O)N)ccc1c1cc(C(=O)N(CC)CC)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1ccc(s1)C(=O)N)CC
• InChI: InChI=1S/C16H18N2O2S/c1-3-18(4-2)16(20)12-7-5-6-11(10-12)13-8-9-14(21-13)15(17)19/h5-10H,3-4H2,1-2H3,(H2,17,19)
• InChIKey: IMPQKSOYTMWRCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide
• 别名: 5-{3-[(diethylamino)carbonyl]phenyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.01624
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.392307
• LogD (pH = 7.4): 2.3923073
• Log P: 2.3923073
• 摩尔折射率: 85.3156 cm^3
• 极化性: 32.975616 Å^3
• 极化表面积: 63.4 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: 1.71
• LOG S: -2.87
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5