(2E)-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(4-fluorophenyl)prop-2-enamide

• ChemBase编号: 346172
• 分子式: C22H17F2N3O2
• 平均质量: 393.3860864
• 单一同位素质量: 393.12888324
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)/C=C/c1ccc(F)cc1)F
• Canonical SMILES: O=C(/C=C/c1ccc(cc1)F)NCC1Cc2c(O1)c(cc(c2)F)c1cnccn1
• InChI: InChI=1S/C22H17F2N3O2/c23-16-4-1-14(2-5-16)3-6-21(28)27-12-18-10-15-9-17(24)11-19(22(15)29-18)20-13-25-7-8-26-20/h1-9,11,13,18H,10,12H2,(H,27,28)/b6-3+
• InChIKey: KHGMBROKYAVAMV-ZZXKWVIFSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(4-fluorophenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(4-fluorophenyl)prop-2-enamide
• 别名: (2E)-3-(4-fluorophenyl)-N-{[5-fluoro-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acrylamide

理论计算性质

JChem

• Acid pKa: 14.038872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1796563
• LogD (pH = 7.4): 3.1796594
• Log P: 3.1796596
• 摩尔折射率: 104.194 cm^3
• 极化性: 40.434647 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: 3.92
• LOG S: -6.33
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5