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

• ChemBase编号: 680140
• 分子式: C25H26FN3O5
• 平均质量: 467.4894432
• 单一同位素质量: 467.18564917
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)c1c(c(c(cc1)OC)OC)OC)c1nc(cnc1C)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cnc1C
• InChI: InChI=1S/C25H26FN3O5/c1-13-11-27-14(2)21(29-13)19-10-16(26)8-15-9-17(34-22(15)19)12-28-25(30)18-6-7-20(31-3)24(33-5)23(18)32-4/h6-8,10-11,17H,9,12H2,1-5H3,(H,28,30)
• InChIKey: LTPDBHFRMNGFDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916802
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3214104
• LogD (pH = 7.4): 2.3214264
• Log P: 2.3214266
• 摩尔折射率: 122.8045 cm^3
• 极化性: 48.158936 Å^3
• 极化表面积: 91.8 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: 7
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.3
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 4