5-{[(2-methylphenyl)methyl](2-methylpropyl)carbamoyl}thiophene-2-carboxylic acid

• ChemBase编号: 389526
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N(Cc1c(C)cccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1ccc(s1)C(=O)O)Cc1ccccc1C)C
• InChI: InChI=1S/C18H21NO3S/c1-12(2)10-19(11-14-7-5-4-6-13(14)3)17(20)15-8-9-16(23-15)18(21)22/h4-9,12H,10-11H2,1-3H3,(H,21,22)
• InChIKey: OPSPLMCDKDJODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-methylphenyl)methyl](2-methylpropyl)carbamoyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[(2-methylphenyl)methyl](2-methylpropyl)carbamoyl}thiophene-2-carboxylic acid
• 别名: 5-{[isobutyl(2-methylbenzyl)amino]carbonyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2667897
• LogD (pH = 7.4): 1.0287538
• Log P: 4.45634
• 摩尔折射率: 92.258 cm^3
• 极化性: 34.75511 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.2929444

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.33
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6