(2Z)-2-fluoro-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenylprop-2-enamide

• ChemBase编号: 455545
• 分子式: C23H20FN3O2
• 平均质量: 389.4222032
• 单一同位素质量: 389.15395512
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)/C(=C/c1ccccc1)/F)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cnccn1)CNC(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C23H20FN3O2/c1-15-9-17-12-18(29-22(17)19(10-15)21-14-25-7-8-26-21)13-27-23(28)20(24)11-16-5-3-2-4-6-16/h2-11,14,18H,12-13H2,1H3,(H,27,28)/b20-11-
• InChIKey: GMRNORYNRCMKAY-JAIQZWGSSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-fluoro-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenylprop-2-enamide
• IUPAC传统名: (2Z)-2-fluoro-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenylprop-2-enamide
• 别名: (2Z)-2-fluoro-N-{[5-methyl-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenylacrylamide

理论计算性质

JChem

• 摩尔折射率: 109.0053 cm^3
• 极化性: 42.56575 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
• Acid pKa: 11.199197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.335283
• LogD (pH = 7.4): 3.3352256
• Log P: 3.3352866

Provided by Chembridge

• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -6.1