2-({[2-methoxy-5-(methylcarbamoyl)phenyl]carbamoyl}methyl)benzoic acid

• ChemBase编号: 225427
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: c1(NC(=O)Cc2c(C(=O)O)cccc2)cc(C(=O)NC)ccc1OC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)Cc1ccccc1C(=O)O)OC
• InChI: InChI=1S/C18H18N2O5/c1-19-17(22)12-7-8-15(25-2)14(9-12)20-16(21)10-11-5-3-4-6-13(11)18(23)24/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: SBHVNKDMQZVTEY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281337
• PubChem CID: 56763628

理论计算性质

• Acid pKa: 3.8516068
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.032852963
• LogD (pH = 7.4): -1.6184068
• Log P: 1.619524
• 摩尔折射率: 93.3374 cm^3
• 极化性: 34.367535 Å^3
• 极化表面积: 104.73 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