2-[2-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)phenoxy]acetic acid

• ChemBase编号: 407658
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: c1(c(OCC(=O)O)cccc1)CN(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: OC(=O)COc1ccccc1CN(CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C20H25NO4/c1-15-8-9-18(16(2)12-15)24-11-10-21(3)13-17-6-4-5-7-19(17)25-14-20(22)23/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,23)
• InChIKey: JHYFUWBBAANNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-({[2-(2,4-dimethylphenoxy)ethyl](methyl)amino}methyl)phenoxyacetic acid
• 别名: (2-{[[2-(2,4-dimethylphenoxy)ethyl](methyl)amino]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.523108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1777154
• LogD (pH = 7.4): 1.104503
• Log P: 1.1779056
• 摩尔折射率: 97.7831 cm^3
• 极化性: 37.886086 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.44
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9