N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 626281
• 分子式: C21H16F2N2O3
• 平均质量: 382.3601464
• 单一同位素质量: 382.11289882
• SMILES: c1(c2OCCc2ccc1)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(c1cccc2c1OCC2)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H16F2N2O3/c22-17-7-6-15(11-18(17)23)28-21-14(4-2-9-24-21)12-25-20(26)16-5-1-3-13-8-10-27-19(13)16/h1-7,9,11H,8,10,12H2,(H,25,26)
• InChIKey: CAHVRPRXRIHURO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.020248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8166637
• LogD (pH = 7.4): 3.8167279
• Log P: 3.8167286
• 摩尔折射率: 99.2487 cm^3
• 极化性: 36.972286 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: 3.32
• LOG S: -4.82
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5