3-chloro-4-fluoro-N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 585221
• 分子式: C21H15ClF2N2O2
• 平均质量: 400.8058064
• 单一同位素质量: 400.07901185
• SMILES: c12c(cc(cc2F)c2cnccc2)CC(O1)CNC(=O)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1cc(cc2c1OC(C2)CNC(=O)c1ccc(c(c1)Cl)F)c1cccnc1
• InChI: InChI=1S/C21H15ClF2N2O2/c22-17-8-12(3-4-18(17)23)21(27)26-11-16-7-15-6-14(9-19(24)20(15)28-16)13-2-1-5-25-10-13/h1-6,8-10,16H,7,11H2,(H,26,27)
• InChIKey: GDQVPHVQZYNPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 3-chloro-4-fluoro-N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 3-chloro-4-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: 14.377366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.051377
• LogD (pH = 7.4): 4.1094623
• Log P: 4.110269
• 摩尔折射率: 101.782 cm^3
• 极化性: 39.515793 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: 4.75
• LOG S: -6.95
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4