2-(3,4-difluorophenyl)-N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 350460
• 分子式: C21H16F3N3O2
• 平均质量: 399.3658496
• 单一同位素质量: 399.11946143
• SMILES: c12c(c3cncnc3)cc(cc1CC(O2)CNC(=O)Cc1cc(c(cc1)F)F)F
• Canonical SMILES: O=C(Cc1ccc(c(c1)F)F)NCC1Cc2c(O1)c(cc(c2)F)c1cncnc1
• InChI: InChI=1S/C21H16F3N3O2/c22-15-5-13-6-16(29-21(13)17(7-15)14-8-25-11-26-9-14)10-27-20(28)4-12-1-2-18(23)19(24)3-12/h1-3,5,7-9,11,16H,4,6,10H2,(H,27,28)
• InChIKey: GKTNMJJKIXFNAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)-N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3,4-difluorophenyl)-N-{[5-fluoro-7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(3,4-difluorophenyl)-N-{[5-fluoro-7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.351661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9232376
• LogD (pH = 7.4): 2.9232528
• Log P: 2.9232535
• 摩尔折射率: 100.0662 cm^3
• 极化性: 38.493633 Å^3
• 极化表面积: 64.11 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: 2.87
• LOG S: -5.82
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5