ethyl 2-[4-({[(3-hydroxy-4-methoxyphenyl)methyl](methyl)carbamoyl}amino)phenyl]acetate

• ChemBase编号: 496760
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)O)C)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N(Cc1ccc(c(c1)O)OC)C
• InChI: InChI=1S/C20H24N2O5/c1-4-27-19(24)12-14-5-8-16(9-6-14)21-20(25)22(2)13-15-7-10-18(26-3)17(23)11-15/h5-11,23H,4,12-13H2,1-3H3,(H,21,25)
• InChIKey: KXVVKAPFELJEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-({[(3-hydroxy-4-methoxyphenyl)methyl](methyl)carbamoyl}amino)phenyl]acetate
• IUPAC传统名: ethyl 2-[4-({[(3-hydroxy-4-methoxyphenyl)methyl](methyl)carbamoyl}amino)phenyl]acetate
• 别名: ethyl [4-({[(3-hydroxy-4-methoxybenzyl)(methyl)amino]carbonyl}amino)phenyl]acetate

理论计算性质

JChem

• Acid pKa: 9.849971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7284303
• LogD (pH = 7.4): 2.7269216
• Log P: 2.7284496
• 摩尔折射率: 103.2731 cm^3
• 极化性: 39.04663 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.61
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8