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

• ChemBase编号: 373604
• 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)CC
• Canonical SMILES: CCC1OCCN(C1)Cc1cc(ccc1OCC(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO4/c1-2-19-13-23(9-10-26-19)12-17-11-16(15-3-6-18(22)7-4-15)5-8-20(17)27-14-21(24)25/h3-8,11,19H,2,9-10,12-14H2,1H3,(H,24,25)
• InChIKey: XVUWVESDHSQCHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3971374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0556691
• LogD (pH = 7.4): 0.6559942
• Log P: 1.0573452
• 摩尔折射率: 100.5184 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.48
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7