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

• ChemBase编号: 830508
• 分子式: C19H20FNO4
• 平均质量: 345.3648032
• 单一同位素质量: 345.13763635
• SMILES: N1(CC(c2ccc(cc2)F)OCC1)Cc1cc(OCC(=O)O)ccc1
• Canonical SMILES: OC(=O)COc1cccc(c1)CN1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FNO4/c20-16-6-4-15(5-7-16)18-12-21(8-9-24-18)11-14-2-1-3-17(10-14)25-13-19(22)23/h1-7,10,18H,8-9,11-13H2,(H,22,23)
• InChIKey: ZAIXFKRCABXXMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3920352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26827818
• LogD (pH = 7.4): -0.19815214
• Log P: 0.27303421
• 摩尔折射率: 90.7222 cm^3
• 极化性: 35.16959 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: 2.35
• LOG S: -5.79
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6