2-({[4,5-dimethoxy-2-(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid

• ChemBase编号: 225129
• 分子式: C19H19NO7
• 平均质量: 373.35666
• 单一同位素质量: 373.11615195
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)Cc1c(C(=O)O)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)Cc1ccccc1C(=O)O)OC
• InChI: InChI=1S/C19H19NO7/c1-25-15-9-13(19(24)27-3)14(10-16(15)26-2)20-17(21)8-11-6-4-5-7-12(11)18(22)23/h4-7,9-10H,8H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: INTJKFKTJDDBCJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281039
• PubChem CID: 56723697

理论计算性质

• Acid pKa: 3.8516
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3886366
• LogD (pH = 7.4): -0.1969154
• Log P: 3.0410132
• 摩尔折射率: 97.8508 cm^3
• 极化性: 36.672836 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 8
• 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