N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 597120
• 分子式: C23H20N2O4
• 平均质量: 388.4159
• 单一同位素质量: 388.14230713
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C23H20N2O4/c1-14-4-3-9-24-21(14)18-6-2-5-15-10-17(29-22(15)18)12-25-23(26)16-7-8-19-20(11-16)28-13-27-19/h2-9,11,17H,10,12-13H2,1H3,(H,25,26)
• InChIKey: KODFDMAGZYOROP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.584346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.72492
• LogD (pH = 7.4): 3.7430885
• Log P: 3.7433255
• 摩尔折射率: 106.9805 cm^3
• 极化性: 42.502026 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.38
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 4