5-[cyclohexyl(pyridin-3-ylmethyl)carbamoyl]thiophene-2-carboxylic acid

• ChemBase编号: 483906
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(C(=O)N(Cc2cnccc2)C2CCCCC2)sc(cc1)C(=O)O
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C18H20N2O3S/c21-17(15-8-9-16(24-15)18(22)23)20(14-6-2-1-3-7-14)12-13-5-4-10-19-11-13/h4-5,8-11,14H,1-3,6-7,12H2,(H,22,23)
• InChIKey: VNIORHHLKDHYRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[cyclohexyl(pyridin-3-ylmethyl)carbamoyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[cyclohexyl(pyridin-3-ylmethyl)carbamoyl]thiophene-2-carboxylic acid
• 别名: 5-{[cyclohexyl(pyridin-3-ylmethyl)amino]carbonyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2799568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4796176
• LogD (pH = 7.4): 0.0049217744
• Log P: 2.18743
• 摩尔折射率: 92.3299 cm^3
• 极化性: 35.07188 Å^3
• 极化表面积: 70.5 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: 1
• Log P: 3.05
• LOG S: -3.02
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5