methyl 3-{[(2-hydroxyethyl)[(2-methoxyphenyl)methyl]carbamoyl]amino}-4-methylbenzoate

• ChemBase编号: 682211
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1C)N(Cc1c(OC)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cc(ccc1C)C(=O)OC)Cc1ccccc1OC
• InChI: InChI=1S/C20H24N2O5/c1-14-8-9-15(19(24)27-3)12-17(14)21-20(25)22(10-11-23)13-16-6-4-5-7-18(16)26-2/h4-9,12,23H,10-11,13H2,1-3H3,(H,21,25)
• InChIKey: CWAXSUWXZCCIAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1250725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.718361
• LogD (pH = 7.4): 2.7183602
• Log P: 2.718361
• 摩尔折射率: 103.8257 cm^3
• 极化性: 38.96068 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: 2.94
• LOG S: -4.43
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8