methyl 4,5-dimethoxy-2-{[(4-methoxyphenyl)carbamoyl]amino}benzoate

• ChemBase编号: 189072
• 分子式: C18H20N2O6
• 平均质量: 360.3612
• 单一同位素质量: 360.13213637
• SMILES: c1(c(NC(=O)Nc2ccc(cc2)OC)cc(c(c1)OC)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)Nc1cc(OC)c(cc1C(=O)OC)OC
• InChI: InChI=1S/C18H20N2O6/c1-23-12-7-5-11(6-8-12)19-18(22)20-14-10-16(25-3)15(24-2)9-13(14)17(21)26-4/h5-10H,1-4H3,(H2,19,20,22)
• InChIKey: NSOQBLCSMHQVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,5-dimethoxy-2-{[(4-methoxyphenyl)carbamoyl]amino}benzoate
• IUPAC传统名: methyl 4,5-dimethoxy-2-{[(4-methoxyphenyl)carbamoyl]amino}benzoate

登记号

• PubChem SID: 164244982
• PubChem CID: 1346808

理论计算性质

• Acid pKa: 10.691181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2991157
• LogD (pH = 7.4): 3.2989073
• Log P: 3.2991183
• 摩尔折射率: 97.4677 cm^3
• 极化性: 36.12046 Å^3
• 极化表面积: 95.12 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