4-[4-carboxy-3-methyl-4-(3-methylbutyl)butanamido]benzoic acid

• ChemBase编号: 183411
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)CC(C(C(=O)O)CCC(C)C)C
• Canonical SMILES: CC(C(C(=O)O)CCC(C)C)CC(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H25NO5/c1-11(2)4-9-15(18(23)24)12(3)10-16(20)19-14-7-5-13(6-8-14)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
• InChIKey: CNEPDGBDXWCIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-carboxy-3-methyl-4-(3-methylbutyl)butanamido]benzoic acid
• IUPAC传统名: 4-[4-carboxy-3-methyl-4-(3-methylbutyl)butanamido]benzoic acid

登记号

• PubChem SID: 164239321
• PubChem CID: 3126011

理论计算性质

• Acid pKa: 3.9385598
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2467293
• LogD (pH = 7.4): -2.1873329
• Log P: 3.588701
• 摩尔折射率: 91.1462 cm^3
• 极化性: 34.658 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds