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

• ChemBase编号: 345912
• 分子式: C22H17FN2O4
• 平均质量: 392.3797832
• 单一同位素质量: 392.11723525
• SMILES: c12c(cc(cc2F)c2cnccc2)CC(O1)CNC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1cc(cc2c1OC(C2)CNC(=O)c1ccc2c(c1)OCO2)c1cccnc1
• InChI: InChI=1S/C22H17FN2O4/c23-18-8-15(14-2-1-5-24-10-14)6-16-7-17(29-21(16)18)11-25-22(26)13-3-4-19-20(9-13)28-12-27-19/h1-6,8-10,17H,7,11-12H2,(H,25,26)
• InChIKey: CPIITCOUFNZPPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-fluoro-5-(3-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): 2.9278638
• LogD (pH = 7.4): 2.985949
• Log P: 2.9867556
• 摩尔折射率: 102.5277 cm^3
• 极化性: 40.39949 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: 3.41
• LOG S: -5.4
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 4