2-{2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)phenoxy}acetic acid

• ChemBase编号: 593424
• 分子式: C21H24FNO4
• 平均质量: 373.4179632
• 单一同位素质量: 373.16893647
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)O)CN1CC(OCC1)(C)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCOC(C1)(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO4/c1-21(2)14-23(9-10-27-21)12-17-11-16(15-3-6-18(22)7-4-15)5-8-19(17)26-13-20(24)25/h3-8,11H,9-10,12-14H2,1-2H3,(H,24,25)
• InChIKey: IHDWIDYERUHDKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)phenoxy}acetic acid
• IUPAC传统名: 2-[(2,2-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)phenoxyacetic acid
• 别名: ({3-[(2,2-dimethylmorpholin-4-yl)methyl]-4'-fluorobiphenyl-4-yl}oxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3180244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79774284
• LogD (pH = 7.4): 0.45094666
• Log P: 0.7986323
• 摩尔折射率: 100.6326 cm^3
• 极化性: 40.16428 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.49
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6