N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 589966
• 分子式: C21H17FN2O3
• 平均质量: 364.3696832
• 单一同位素质量: 364.12232063
• SMILES: c1(c2OCCc2ccc1)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C21H17FN2O3/c22-17-8-1-2-9-18(17)27-21-15(6-4-11-23-21)13-24-20(25)16-7-3-5-14-10-12-26-19(14)16/h1-9,11H,10,12-13H2,(H,24,25)
• InChIKey: GAHCFCCCFVRIHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.018984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6739721
• LogD (pH = 7.4): 3.674026
• Log P: 3.6740267
• 摩尔折射率: 99.0323 cm^3
• 极化性: 37.252323 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.38
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5