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

• ChemBase编号: 395213
• 分子式: C21H15ClF2N2O2
• 平均质量: 400.8058064
• 单一同位素质量: 400.07901185
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)c1c(cc(cc1)F)F
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccncc1)CNC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C21H15ClF2N2O2/c22-14-7-13-8-16(11-26-21(27)17-2-1-15(23)10-19(17)24)28-20(13)18(9-14)12-3-5-25-6-4-12/h1-7,9-10,16H,8,11H2,(H,26,27)
• InChIKey: NOSKJWUFWMTVPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-difluorobenzamide
• IUPAC传统名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-difluorobenzamide
• 别名: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.0477915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0651565
• LogD (pH = 7.4): 4.1096625
• Log P: 4.110269
• 摩尔折射率: 101.782 cm^3
• 极化性: 39.485985 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: 4.34
• LOG S: -6.92
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4