N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 651721
• 分子式: C23H19FN2O4
• 平均质量: 406.4063632
• 单一同位素质量: 406.13288532
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCC1Oc2c(cc(cc2c2cnccc2)F)C1
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cccnc1)CNC(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C23H19FN2O4/c24-15-7-14-8-16(30-22(14)17(9-15)13-3-2-6-25-10-13)11-26-23(28)18-12-29-20-5-1-4-19(27)21(18)20/h2-3,6-7,9-10,12,16H,1,4-5,8,11H2,(H,26,28)
• InChIKey: BCPVTNWKMOCZPD-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}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-{[5-fluoro-7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.399803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5342467
• LogD (pH = 7.4): 2.5751858
• Log P: 2.5757403
• 摩尔折射率: 107.5744 cm^3
• 极化性: 41.51605 Å^3
• 极化表面积: 81.43 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: 3.24
• LOG S: -5.7
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 4