N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 331485
• 分子式: C23H20FN3O3
• 平均质量: 405.4216032
• 单一同位素质量: 405.14886974
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)c1cc(OCC=C)ccc1)F
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1cnccn1
• InChI: InChI=1S/C23H20FN3O3/c1-2-8-29-18-5-3-4-15(10-18)23(28)27-13-19-11-16-9-17(24)12-20(22(16)30-19)21-14-25-6-7-26-21/h2-7,9-10,12,14,19H,1,8,11,13H2,(H,27,28)
• InChIKey: QQYURKLOOKBUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(prop-2-en-1-yloxy)benzamide
• 别名: 3-(allyloxy)-N-{[5-fluoro-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.564684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1052759
• LogD (pH = 7.4): 3.1052787
• Log P: 3.1052787
• 摩尔折射率: 109.8578 cm^3
• 极化性: 42.998383 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.83
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7