N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide

• ChemBase编号: 637130
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C1(C(C1C(=O)NCc1c(Oc2c(F)cccc2)nccc1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H23FN2O2/c1-19(2)16(20(19,3)4)17(24)23-12-13-8-7-11-22-18(13)25-15-10-6-5-9-14(15)21/h5-11,16H,12H2,1-4H3,(H,23,24)
• InChIKey: ISNSHTOTFSKWRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,2,3,3-tetramethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.46462
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8915088
• LogD (pH = 7.4): 3.891563
• Log P: 3.8915637
• 摩尔折射率: 94.0356 cm^3
• 极化性: 36.467 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.57
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5