4-{[3-(cyclopentylcarbamoyl)propanamido]methyl}benzoic acid

• ChemBase编号: 622423
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C(=O)(c1ccc(CNC(=O)CCC(=O)NC2CCCC2)cc1)O
• Canonical SMILES: O=C(NCc1ccc(cc1)C(=O)O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C17H22N2O4/c20-15(9-10-16(21)19-14-3-1-2-4-14)18-11-12-5-7-13(8-6-12)17(22)23/h5-8,14H,1-4,9-11H2,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: IFXPKDZLWOFISI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(cyclopentylcarbamoyl)propanamido]methyl}benzoic acid
• IUPAC传统名: 4-{[3-(cyclopentylcarbamoyl)propanamido]methyl}benzoic acid
• 别名: 4-({[4-(cyclopentylamino)-4-oxobutanoyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.065231
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.27522442
• LogD (pH = 7.4): -1.9487282
• Log P: 1.1717418
• 摩尔折射率: 85.2568 cm^3
• 极化性: 32.789837 Å^3
• 极化表面积: 95.5 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: 4
• 质子供体: 3
• Log P: 1.68
• LOG S: -2.96
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7