(2E)-3-(3,4-dimethoxyphenyl)-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide

• ChemBase编号: 327007
• 分子式: C26H26FN3O4
• 平均质量: 463.5007432
• 单一同位素质量: 463.19073455
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)/C=C/c1cc(c(cc1)OC)OC)c1nc(cnc1C)C
• Canonical SMILES: COc1ccc(cc1OC)/C=C/C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cnc1C
• InChI: InChI=1S/C26H26FN3O4/c1-15-13-28-16(2)25(30-15)21-12-19(27)10-18-11-20(34-26(18)21)14-29-24(31)8-6-17-5-7-22(32-3)23(9-17)33-4/h5-10,12-13,20H,11,14H2,1-4H3,(H,29,31)/b8-6+
• InChIKey: QAOZXDROFKVINC-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-dimethoxyphenyl)-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-3-(3,4-dimethoxyphenyl)-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-enamide
• 别名: (2E)-3-(3,4-dimethoxyphenyl)-N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acrylamide

理论计算性质

JChem

• Acid pKa: 14.644082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9843388
• LogD (pH = 7.4): 2.9843552
• Log P: 2.9843554
• 摩尔折射率: 126.087 cm^3
• 极化性: 49.338673 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.14
• LOG S: -6.88
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 5