methyl 2-[4-({[(4-ethylphenyl)methyl](methyl)carbamoyl}amino)phenoxy]acetate

• ChemBase编号: 545104
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(N(Cc1ccc(cc1)CC)C)Nc1ccc(OCC(=O)OC)cc1
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)N(Cc1ccc(cc1)CC)C
• InChI: InChI=1S/C20H24N2O4/c1-4-15-5-7-16(8-6-15)13-22(2)20(24)21-17-9-11-18(12-10-17)26-14-19(23)25-3/h5-12H,4,13-14H2,1-3H3,(H,21,24)
• InChIKey: PHQQFQOYAIXODC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-({[(4-ethylphenyl)methyl](methyl)carbamoyl}amino)phenoxy]acetate
• IUPAC传统名: methyl 2-[4-({[(4-ethylphenyl)methyl](methyl)carbamoyl}amino)phenoxy]acetate
• 别名: methyl [4-({[(4-ethylbenzyl)(methyl)amino]carbonyl}amino)phenoxy]acetate

理论计算性质

JChem

• Acid pKa: 13.994142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.473432
• LogD (pH = 7.4): 3.473432
• Log P: 3.473432
• 摩尔折射率: 100.9628 cm^3
• 极化性: 38.34943 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.22
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8