2-(3-fluoro-4-phenylphenyl)-2-(morpholin-4-yl)acetic acid

• ChemBase编号: 323050
• 分子式: C18H18FNO3
• 平均质量: 315.3388232
• 单一同位素质量: 315.12707166
• SMILES: c1(C(N2CCOCC2)C(=O)O)cc(c(cc1)c1ccccc1)F
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)F)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C18H18FNO3/c19-16-12-14(6-7-15(16)13-4-2-1-3-5-13)17(18(21)22)20-8-10-23-11-9-20/h1-7,12,17H,8-11H2,(H,21,22)
• InChIKey: DBYSAHDVGPLKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-phenylphenyl)-2-(morpholin-4-yl)acetic acid
• IUPAC传统名: (3-fluoro-4-phenylphenyl)(morpholin-4-yl)acetic acid
• 别名: (2-fluorobiphenyl-4-yl)(morpholin-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1723077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6128837
• LogD (pH = 7.4): 0.14128523
• Log P: 1.873062
• 摩尔折射率: 84.8577 cm^3
• 极化性: 33.96738 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -6.67
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4