N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 403653
• 分子式: C22H18F2N2O2
• 平均质量: 380.3873264
• 单一同位素质量: 380.13363427
• SMILES: C1(CC1)(C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H18F2N2O2/c23-18-9-8-17(13-19(18)24)28-20-15(5-4-12-25-20)14-26-21(27)22(10-11-22)16-6-2-1-3-7-16/h1-9,12-13H,10-11,14H2,(H,26,27)
• InChIKey: PWKSGKYXJVFHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.648374
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5498867
• LogD (pH = 7.4): 4.5499506
• Log P: 4.5499516
• 摩尔折射率: 100.8006 cm^3
• 极化性: 38.37132 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: 3.29
• LOG S: -4.78
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6