2-(2H-1,3-benzodioxol-5-yl)-N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 420361
• 分子式: C23H21N3O5
• 平均质量: 419.42994
• 单一同位素质量: 419.14812079
• SMILES: c12c(c3nnc(cc3)OC)cccc2CC(O1)CNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(nn1)c1cccc2c1OC(C2)CNC(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H21N3O5/c1-28-22-8-6-18(25-26-22)17-4-2-3-15-11-16(31-23(15)17)12-24-21(27)10-14-5-7-19-20(9-14)30-13-29-19/h2-9,16H,10-13H2,1H3,(H,24,27)
• InChIKey: LCHBUAZIFOMGST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-{[7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.733306
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.667084
• LogD (pH = 7.4): 2.6670856
• Log P: 2.667086
• 摩尔折射率: 112.6307 cm^3
• 极化性: 44.44081 Å^3
• 极化表面积: 91.8 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: 7
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.72
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 5