5-{[1-(2-methoxyphenoxy)propan-2-yl]carbamoyl}thiophene-2-carboxylic acid

• ChemBase编号: 717515
• 分子式: C16H17NO5S
• 平均质量: 335.37488
• 单一同位素质量: 335.08274365
• SMILES: s1c(C(=O)NC(COc2c(OC)cccc2)C)ccc1C(=O)O
• Canonical SMILES: COc1ccccc1OCC(NC(=O)c1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C16H17NO5S/c1-10(9-22-12-6-4-3-5-11(12)21-2)17-15(18)13-7-8-14(23-13)16(19)20/h3-8,10H,9H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: CHCRWRYDMAHENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2-methoxyphenoxy)propan-2-yl]carbamoyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[1-(2-methoxyphenoxy)propan-2-yl]carbamoyl}thiophene-2-carboxylic acid
• 别名: 5-({[2-(2-methoxyphenoxy)-1-methylethyl]amino}carbonyl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2938023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46468344
• LogD (pH = 7.4): -0.773987
• Log P: 2.6534193
• 摩尔折射率: 85.3975 cm^3
• 极化性: 32.591766 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.99
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7