2-[4-(4-fluorophenyl)-2-{[3-(hydroxymethyl)morpholin-4-yl]methyl}phenoxy]acetic acid

• ChemBase编号: 759419
• 分子式: C20H22FNO5
• 平均质量: 375.3907832
• 单一同位素质量: 375.14820103
• SMILES: N1(Cc2cc(c3ccc(cc3)F)ccc2OCC(=O)O)C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1cc(ccc1OCC(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO5/c21-17-4-1-14(2-5-17)15-3-6-19(27-13-20(24)25)16(9-15)10-22-7-8-26-12-18(22)11-23/h1-6,9,18,23H,7-8,10-13H2,(H,24,25)
• InChIKey: JCPGMUHULBQQKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.404666
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4001274
• LogD (pH = 7.4): -1.1088352
• Log P: -0.37270764
• 摩尔折射率: 97.5381 cm^3
• 极化性: 38.962757 Å^3
• 极化表面积: 79.23 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: 6
• 质子供体: 2
• Log P: 1.99
• LOG S: -5.71
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7