2-({[2-(dimethylamino)-5-(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid

• ChemBase编号: 225275
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(c(ccc(C(=O)OC)c1)N(C)C)NC(=O)Cc1c(C(=O)O)cccc1
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)Cc1ccccc1C(=O)O)N(C)C
• InChI: InChI=1S/C19H20N2O5/c1-21(2)16-9-8-13(19(25)26-3)10-15(16)20-17(22)11-12-6-4-5-7-14(12)18(23)24/h4-10H,11H2,1-3H3,(H,20,22)(H,23,24)
• InChIKey: RMKRZVOVJUOJCQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281185
• PubChem CID: 56763492

理论计算性质

• Acid pKa: 3.8545651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1619711
• LogD (pH = 7.4): -0.42351788
• Log P: 2.8143997
• 摩尔折射率: 99.353 cm^3
• 极化性: 36.40195 Å^3
• 极化表面积: 95.94 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