2-{[(5-carbamoyl-2-methoxyphenyl)carbamoyl]methyl}benzoic acid

• ChemBase编号: 225473
• 分子式: C17H16N2O5
• 平均质量: 328.31934
• 单一同位素质量: 328.10592162
• SMILES: c1(NC(=O)Cc2c(C(=O)O)cccc2)cc(C(=O)N)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)Cc1ccccc1C(=O)O)C(=O)N
• InChI: InChI=1S/C17H16N2O5/c1-24-14-7-6-11(16(18)21)8-13(14)19-15(20)9-10-4-2-3-5-12(10)17(22)23/h2-8H,9H2,1H3,(H2,18,21)(H,19,20)(H,22,23)
• InChIKey: HMJNBWWJEXDQQQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281383
• PubChem CID: 45835374

理论计算性质

• Acid pKa: 3.851604
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.25652897
• LogD (pH = 7.4): -1.8420827
• Log P: 1.3958479
• 摩尔折射率: 88.4407 cm^3
• 极化性: 32.536556 Å^3
• 极化表面积: 118.72 Å^2
• 可自由旋转的化学键: 6
• 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