2-{4-[(2-carboxy-4-hydroxyphenyl)carbamoyl]benzamido}-5-hydroxybenzoic acid

• ChemBase编号: 191481
• 分子式: C22H16N2O8
• 平均质量: 436.37104
• 单一同位素质量: 436.09066548
• SMILES: c1(c(NC(=O)c2ccc(C(=O)Nc3c(C(=O)O)cc(cc3)O)cc2)ccc(c1)O)C(=O)O
• Canonical SMILES: Oc1ccc(c(c1)C(=O)O)NC(=O)c1ccc(cc1)C(=O)Nc1ccc(cc1C(=O)O)O
• InChI: InChI=1S/C22H16N2O8/c25-13-5-7-17(15(9-13)21(29)30)23-19(27)11-1-2-12(4-3-11)20(28)24-18-8-6-14(26)10-16(18)22(31)32/h1-10,25-26H,(H,23,27)(H,24,28)(H,29,30)(H,31,32)
• InChIKey: UATVVINGVDGCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-carboxy-4-hydroxyphenyl)carbamoyl]benzamido}-5-hydroxybenzoic acid
• IUPAC传统名: 2-{4-[(2-carboxy-4-hydroxyphenyl)carbamoyl]benzamido}-5-hydroxybenzoic acid

登记号

• PubChem SID: 164247391
• PubChem CID: 4610424

理论计算性质

• Acid pKa: 3.004697
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -0.18987149
• LogD (pH = 7.4): -2.6917226
• Log P: 4.1650505
• 摩尔折射率: 115.5992 cm^3
• 极化性: 41.54891 Å^3
• 极化表面积: 173.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds