2-{[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]methyl}benzoic acid

• ChemBase编号: 225188
• 分子式: C19H19NO6
• 平均质量: 357.35726
• 单一同位素质量: 357.12123733
• SMILES: c1(c(cc(c(c1)OC)OC)C(=O)C)NC(=O)Cc1c(C(=O)O)cccc1
• Canonical SMILES: COc1cc(NC(=O)Cc2ccccc2C(=O)O)c(cc1OC)C(=O)C
• InChI: InChI=1S/C19H19NO6/c1-11(21)14-9-16(25-2)17(26-3)10-15(14)20-18(22)8-12-6-4-5-7-13(12)19(23)24/h4-7,9-10H,8H2,1-3H3,(H,20,22)(H,23,24)
• InChIKey: AFCZKVUIQWGHSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]methyl}benzoic acid
• IUPAC传统名: 2-{[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]methyl}benzoic acid

登记号

• PubChem SID: 164281098
• PubChem CID: 56723746

理论计算性质

• Acid pKa: 3.8516
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9428072
• LogD (pH = 7.4): -0.64274174
• Log P: 2.5951838
• 摩尔折射率: 96.2283 cm^3
• 极化性: 35.94907 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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