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

• ChemBase编号: 549119
• 分子式: C22H18F2N2O2
• 平均质量: 380.3873264
• 单一同位素质量: 380.13363427
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(Cc1cccc(c1F)F)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C22H18F2N2O2/c23-19-6-2-3-15(21(19)24)12-20(27)26-13-17-11-16-4-1-5-18(22(16)28-17)14-7-9-25-10-8-14/h1-10,17H,11-13H2,(H,26,27)
• InChIKey: VOWOCRQTUAWWDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.731875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4339633
• LogD (pH = 7.4): 3.485678
• Log P: 3.4863896
• 摩尔折射率: 101.0286 cm^3
• 极化性: 39.63384 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.04
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5