2-[(2-{[2-(3-ethylphenoxy)ethyl](methyl)carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 775905
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(CCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCN(C(=O)c1ccccc1NCC(=O)O)C
• InChI: InChI=1S/C20H24N2O4/c1-3-15-7-6-8-16(13-15)26-12-11-22(2)20(25)17-9-4-5-10-18(17)21-14-19(23)24/h4-10,13,21H,3,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: WETPFSVYLIAALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[2-(3-ethylphenoxy)ethyl](methyl)carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{[2-(3-ethylphenoxy)ethyl](methyl)carbamoyl}phenyl)amino]acetic acid
• 别名: [(2-{[[2-(3-ethylphenoxy)ethyl](methyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9602907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9255694
• LogD (pH = 7.4): 0.29323933
• Log P: 3.4740393
• 摩尔折射率: 101.4026 cm^3
• 极化性: 37.90588 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.71
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9