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

• ChemBase编号: 484184
• 分子式: C23H21FN4O2
• 平均质量: 404.4368432
• 单一同位素质量: 404.16485415
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)/C=C/c1ncccc1)F
• Canonical SMILES: O=C(/C=C/c1ccccn1)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C23H21FN4O2/c1-14-12-26-15(2)22(28-14)18-7-8-20(24)19-11-17(30-23(18)19)13-27-21(29)9-6-16-5-3-4-10-25-16/h3-10,12,17H,11,13H2,1-2H3,(H,27,29)/b9-6+
• InChIKey: DADQEVUHPMWQQN-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-(pyridin-2-yl)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-(pyridin-2-yl)prop-2-enamide
• 别名: (2E)-N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-pyridinyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.574177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.277913
• LogD (pH = 7.4): 2.3151884
• Log P: 2.3156867
• 摩尔折射率: 110.5566 cm^3
• 极化性: 43.39897 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.61
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5