N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 602129
• 分子式: C14H13NO3S
• 平均质量: 275.32292
• 单一同位素质量: 275.06161428
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)c1sccc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)c1cccs1)C
• InChI: InChI=1S/C14H13NO3S/c1-15(14(18)13-3-2-8-19-13)9-12(17)10-4-6-11(16)7-5-10/h2-8,16H,9H2,1H3
• InChIKey: QQSLNGMJUXHHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylthiophene-2-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylthiophene-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.7292075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1102393
• LogD (pH = 7.4): 1.9472325
• Log P: 2.1127768
• 摩尔折射率: 73.7023 cm^3
• 极化性: 27.638021 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.33
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4