3-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanamido]-4,4,4-trifluorobutanoic acid

• ChemBase编号: 587681
• 分子式: C17H20F3NO5
• 平均质量: 375.3396096
• 单一同位素质量: 375.12935741
• SMILES: C(C(CC(=O)O)NC(=O)CCC(=O)c1cc(c(cc1)OCC)C)(F)(F)F
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NC(C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C17H20F3NO5/c1-3-26-13-6-4-11(8-10(13)2)12(22)5-7-15(23)21-14(9-16(24)25)17(18,19)20/h4,6,8,14H,3,5,7,9H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: BFVNLTCMDJXPDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanamido]-4,4,4-trifluorobutanoic acid
• IUPAC传统名: 3-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanamido]-4,4,4-trifluorobutanoic acid
• 别名: 3-{[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]amino}-4,4,4-trifluorobutanoic acid

理论计算性质

JChem

• Acid pKa: 3.919865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6283115
• LogD (pH = 7.4): -0.9917493
• Log P: 2.214907
• 摩尔折射率: 86.2303 cm^3
• 极化性: 32.45647 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.68
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 9