5-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]carbamoyl}thiophene-2-carboxylic acid

• ChemBase编号: 642721
• 分子式: C16H17NO4S
• 平均质量: 319.37548
• 单一同位素质量: 319.08782903
• SMILES: s1c(C(=O)NC(Cc2ccc(cc2)O)(C)C)ccc1C(=O)O
• Canonical SMILES: Oc1ccc(cc1)CC(NC(=O)c1ccc(s1)C(=O)O)(C)C
• InChI: InChI=1S/C16H17NO4S/c1-16(2,9-10-3-5-11(18)6-4-10)17-14(19)12-7-8-13(22-12)15(20)21/h3-8,18H,9H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: CATOYHVBTGVMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]carbamoyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]carbamoyl}thiophene-2-carboxylic acid
• 别名: 5-({[2-(4-hydroxyphenyl)-1,1-dimethylethyl]amino}carbonyl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2937574
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9683655
• LogD (pH = 7.4): -0.27361292
• Log P: 3.1571865
• 摩尔折射率: 84.3688 cm^3
• 极化性: 31.800169 Å^3
• 极化表面积: 86.63 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: 4
• 质子供体: 3
• Log P: 2.63
• LOG S: -3.19
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5