3-cyclopentaneamido-4-methylbenzoic acid

• ChemBase编号: 312617
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1C)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C14H17NO3/c1-9-6-7-11(14(17)18)8-12(9)15-13(16)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,15,16)(H,17,18)
• InChIKey: FTTAGXIQQDJSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-4-methylbenzoic acid
• IUPAC传统名: 3-cyclopentaneamido-4-methylbenzoic acid
• 别名: 3-[(cyclopentylcarbonyl)amino]-4-methylbenzoic acid

登记号

• CAS号: 915923-57-8
• MDL号: MFCD08691979

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6643493
• LogD (pH = 7.4): -0.029894803
• Log P: 3.050894
• 摩尔折射率: 69.8196 cm^3
• 极化性: 25.947205 Å^3
• 极化表面积: 66.4 Å^2