3-(3,4-dimethoxyphenyl)-N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 373771
• 分子式: C25H25FN2O4
• 平均质量: 436.4754032
• 单一同位素质量: 436.17983551
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)CCc1cc(c(cc1)OC)OC)F
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccccn1
• InChI: InChI=1S/C25H25FN2O4/c1-30-22-8-6-16(11-23(22)31-2)7-9-24(29)28-15-19-13-17-12-18(26)14-20(25(17)32-19)21-5-3-4-10-27-21/h3-6,8,10-12,14,19H,7,9,13,15H2,1-2H3,(H,28,29)
• InChIKey: JSHPBPUICOPGKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 3-(3,4-dimethoxyphenyl)-N-{[5-fluoro-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.712293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8543384
• LogD (pH = 7.4): 3.8587081
• Log P: 3.8587642
• 摩尔折射率: 117.9676 cm^3
• 极化性: 46.865143 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 8
• 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: -5.79
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6