3,4-dimethoxy-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 370433
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C24H24N2O4/c1-15-6-5-11-25-22(15)19-8-4-7-16-12-18(30-23(16)19)14-26-24(27)17-9-10-20(28-2)21(13-17)29-3/h4-11,13,18H,12,14H2,1-3H3,(H,26,27)
• InChIKey: JEUAIKKBESSPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 3,4-dimethoxy-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 3,4-dimethoxy-N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.681942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.786344
• LogD (pH = 7.4): 3.8045125
• Log P: 3.8047495
• 摩尔折射率: 114.14 cm^3
• 极化性: 45.07884 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.77
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 4