(2E)-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-fluorophenyl)prop-2-enamide

• ChemBase编号: 376478
• 分子式: C24H21F2N3O2
• 平均质量: 421.4392464
• 单一同位素质量: 421.16018337
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)/C=C/c1cc(F)ccc1)F
• Canonical SMILES: O=C(/C=C/c1cccc(c1)F)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C24H21F2N3O2/c1-14-12-27-15(2)23(29-14)19-7-8-21(26)20-11-18(31-24(19)20)13-28-22(30)9-6-16-4-3-5-17(25)10-16/h3-10,12,18H,11,13H2,1-2H3,(H,28,30)/b9-6+
• InChIKey: UAPVJKGAIHHKBA-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-fluorophenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-fluorophenyl)prop-2-enamide
• 别名: (2E)-N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-fluorophenyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.1959505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4423814
• LogD (pH = 7.4): 3.4423997
• Log P: 3.4424
• 摩尔折射率: 113.377 cm^3
• 极化性: 43.95599 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: 4.62
• LOG S: -7.4
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5