N-[(2,4-dihydroxyphenyl)methyl]-1-(2-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 644927
• 分子式: C19H20FNO3
• 平均质量: 329.3654032
• 单一同位素质量: 329.14272173
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1c(cc(cc1)O)O)c1c(F)cccc1
• Canonical SMILES: Oc1ccc(c(c1)O)CNC(=O)C1(CC1(C)C)c1ccccc1F
• InChI: InChI=1S/C19H20FNO3/c1-18(2)11-19(18,14-5-3-4-6-15(14)20)17(24)21-10-12-7-8-13(22)9-16(12)23/h3-9,22-23H,10-11H2,1-2H3,(H,21,24)
• InChIKey: DCBYALXZPUTFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dihydroxyphenyl)methyl]-1-(2-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-[(2,4-dihydroxyphenyl)methyl]-1-(2-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-(2,4-dihydroxybenzyl)-1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.07188
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5099971
• LogD (pH = 7.4): 3.5010169
• Log P: 3.5101128
• 摩尔折射率: 89.1723 cm^3
• 极化性: 34.16536 Å^3
• 极化表面积: 69.56 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: 3
• 质子供体: 3
• Log P: 2.37
• LOG S: -3.05
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4