2-[ethyl(2-methoxyethyl)amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid

• ChemBase编号: 653222
• 分子式: C14H20FNO4
• 平均质量: 285.3113032
• 单一同位素质量: 285.13763635
• SMILES: c1(C(C(=O)O)N(CCOC)CC)c(ccc(c1)F)OC
• Canonical SMILES: COCCN(C(c1cc(F)ccc1OC)C(=O)O)CC
• InChI: InChI=1S/C14H20FNO4/c1-4-16(7-8-19-2)13(14(17)18)11-9-10(15)5-6-12(11)20-3/h5-6,9,13H,4,7-8H2,1-3H3,(H,17,18)
• InChIKey: UBAKFTDDMWHFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(2-methoxyethyl)amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid
• IUPAC传统名: [ethyl(2-methoxyethyl)amino](5-fluoro-2-methoxyphenyl)acetic acid
• 别名: [ethyl(2-methoxyethyl)amino](5-fluoro-2-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.223926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82327646
• LogD (pH = 7.4): -0.8651097
• Log P: -0.82292736
• 摩尔折射率: 72.9023 cm^3
• 极化性: 28.194668 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -4.03
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8