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

• ChemBase编号: 327795
• 分子式: C23H19FN2O4
• 平均质量: 406.4063632
• 单一同位素质量: 406.13288532
• SMILES: c12c(cc(cc2F)c2cnccc2)CC(O1)CNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(F)cc(c2)c1cccnc1
• InChI: InChI=1S/C23H19FN2O4/c24-19-10-16(15-2-1-5-25-11-15)8-17-9-18(30-23(17)19)12-26-22(27)7-14-3-4-20-21(6-14)29-13-28-20/h1-6,8,10-11,18H,7,9,12-13H2,(H,26,27)
• InChIKey: WAUBTJMMGBUYTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.352758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9080296
• LogD (pH = 7.4): 2.9661145
• Log P: 2.966921
• 摩尔折射率: 106.5791 cm^3
• 极化性: 42.44933 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: 3.17
• LOG S: -5.1
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5