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

• ChemBase编号: 342804
• 分子式: C23H19FN2O4
• 平均质量: 406.4063632
• 单一同位素质量: 406.13288532
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)Cc1cc2c(OCO2)cc1)F
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(cc(c2)F)c1ccccn1
• InChI: InChI=1S/C23H19FN2O4/c24-16-9-15-10-17(30-23(15)18(11-16)19-3-1-2-6-25-19)12-26-22(27)8-14-4-5-20-21(7-14)29-13-28-20/h1-7,9,11,17H,8,10,12-13H2,(H,26,27)
• InChIKey: MKCGCBFFVZUCKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.427935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3483458
• LogD (pH = 7.4): 3.3527153
• Log P: 3.3527715
• 摩尔折射率: 106.2071 cm^3
• 极化性: 42.457066 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: 3.38
• LOG S: -5.12
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5