2-({[(3,4-dimethoxyphenyl)methyl]carbamoyl}methyl)benzoic acid

• ChemBase编号: 225684
• 分子式: C18H19NO5
• 平均质量: 329.34716
• 单一同位素质量: 329.12632271
• SMILES: C(=O)(c1c(CC(=O)NCc2cc(c(cc2)OC)OC)cccc1)O
• Canonical SMILES: COc1cc(CNC(=O)Cc2ccccc2C(=O)O)ccc1OC
• InChI: InChI=1S/C18H19NO5/c1-23-15-8-7-12(9-16(15)24-2)11-19-17(20)10-13-5-3-4-6-14(13)18(21)22/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: JIPLBWPLWZGVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3,4-dimethoxyphenyl)methyl]carbamoyl}methyl)benzoic acid
• IUPAC传统名: 2-({[(3,4-dimethoxyphenyl)methyl]carbamoyl}methyl)benzoic acid

登记号

• PubChem SID: 164281594
• PubChem CID: 71753462

理论计算性质

• Acid pKa: 3.851672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44213343
• LogD (pH = 7.4): -1.1434475
• Log P: 2.094441
• 摩尔折射率: 88.8797 cm^3
• 极化性: 34.033703 Å^3
• 极化表面积: 84.86 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