2-(2H-1,3-benzodioxol-5-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 837614
• 分子式: C23H20N2O4
• 平均质量: 388.4159
• 单一同位素质量: 388.14230713
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C23H20N2O4/c26-22(11-15-4-5-20-21(10-15)28-14-27-20)25-13-18-12-17-2-1-3-19(23(17)29-18)16-6-8-24-9-7-16/h1-10,18H,11-14H2,(H,25,26)
• InChIKey: INAFSRODYJAUTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.017621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.771793
• LogD (pH = 7.4): 2.8235078
• Log P: 2.8242192
• 摩尔折射率: 106.3627 cm^3
• 极化性: 42.79318 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.93
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5