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

• ChemBase编号: 378380
• 分子式: C24H19FN2O3
• 平均质量: 402.4176632
• 单一同位素质量: 402.1379707
• SMILES: c12c(cc(cc1c1cnccc1)F)CC(O2)CNC(=O)C1c2c(C(=O)C1)cccc2
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cccnc1)CNC(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C24H19FN2O3/c25-16-8-15-9-17(30-23(15)20(10-16)14-4-3-7-26-12-14)13-27-24(29)21-11-22(28)19-6-2-1-5-18(19)21/h1-8,10,12,17,21H,9,11,13H2,(H,27,29)
• InChIKey: OYJNDJWQMQRPOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.132386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7505004
• LogD (pH = 7.4): 2.7914398
• Log P: 2.791994
• 摩尔折射率: 109.4122 cm^3
• 极化性: 42.98695 Å^3
• 极化表面积: 68.29 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: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.52
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4