2-(2-butoxy-4-fluorophenyl)-2-(dimethylamino)acetic acid

• ChemBase编号: 843563
• 分子式: C14H20FNO3
• 平均质量: 269.3119032
• 单一同位素质量: 269.14272173
• SMILES: c1(C(C(=O)O)N(C)C)c(cc(cc1)F)OCCCC
• Canonical SMILES: CCCCOc1cc(F)ccc1C(C(=O)O)N(C)C
• InChI: InChI=1S/C14H20FNO3/c1-4-5-8-19-12-9-10(15)6-7-11(12)13(14(17)18)16(2)3/h6-7,9,13H,4-5,8H2,1-3H3,(H,17,18)
• InChIKey: NHSJNVJOJQEBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butoxy-4-fluorophenyl)-2-(dimethylamino)acetic acid
• IUPAC传统名: (2-butoxy-4-fluorophenyl)(dimethylamino)acetic acid
• 别名: (2-butoxy-4-fluorophenyl)(dimethylamino)acetic acid

理论计算性质

JChem

• Acid pKa: 1.303312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1914795
• LogD (pH = 7.4): 0.1548169
• Log P: 0.19176914
• 摩尔折射率: 70.9838 cm^3
• 极化性: 27.461477 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -6.17
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7