2-(2-{[methyl({[3-(trifluoromethyl)phenyl]methyl})amino]methyl}phenoxy)acetic acid

• ChemBase编号: 496708
• 分子式: C18H18F3NO3
• 平均质量: 353.3356296
• 单一同位素质量: 353.1238781
• SMILES: C(c1cc(CN(Cc2c(OCC(=O)O)cccc2)C)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)COc1ccccc1CN(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H18F3NO3/c1-22(10-13-5-4-7-15(9-13)18(19,20)21)11-14-6-2-3-8-16(14)25-12-17(23)24/h2-9H,10-12H2,1H3,(H,23,24)
• InChIKey: JKXHBHRYXPAIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl({[3-(trifluoromethyl)phenyl]methyl})amino]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[methyl({[3-(trifluoromethyl)phenyl]methyl})amino]methyl}phenoxyacetic acid
• 别名: [2-({methyl[3-(trifluoromethyl)benzyl]amino}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.431032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1124963
• LogD (pH = 7.4): 0.9877253
• Log P: 1.1102545
• 摩尔折射率: 87.7348 cm^3
• 极化性: 32.90198 Å^3
• 极化表面积: 49.77 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: 3.54
• LOG S: -6.87
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8