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

• ChemBase编号: 823396
• 分子式: C22H19FN2O2
• 平均质量: 362.3968632
• 单一同位素质量: 362.14305608
• SMILES: C1(CC1)(C(=O)NCc1c(Oc2c(F)cccc2)nccc1)c1ccccc1
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H19FN2O2/c23-18-10-4-5-11-19(18)27-20-16(7-6-14-24-20)15-25-21(26)22(12-13-22)17-8-2-1-3-9-17/h1-11,14H,12-13,15H2,(H,25,26)
• InChIKey: LIBWTOMLGFTXEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281324
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.407195
• LogD (pH = 7.4): 4.407249
• Log P: 4.4072495
• 摩尔折射率: 100.5842 cm^3
• 极化性: 38.68613 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.34
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6