2-fluoro-N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 352260
• 分子式: C21H16F2N2O2
• 平均质量: 366.3607464
• 单一同位素质量: 366.1179842
• SMILES: c12c(cc(cc2F)c2cnccc2)CC(O1)CNC(=O)c1c(F)cccc1
• Canonical SMILES: Fc1cc(cc2c1OC(C2)CNC(=O)c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C21H16F2N2O2/c22-18-6-2-1-5-17(18)21(26)25-12-16-9-15-8-14(10-19(23)20(15)27-16)13-4-3-7-24-11-13/h1-8,10-11,16H,9,12H2,(H,25,26)
• InChIKey: KCWINYOQDZZLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 2-fluoro-N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 2-fluoro-N-{[7-fluoro-5-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.23046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4473326
• LogD (pH = 7.4): 3.5054169
• Log P: 3.5062242
• 摩尔折射率: 96.9772 cm^3
• 极化性: 37.58692 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -6.16
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4