4-fluoro-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 341632
• 分子式: C22H19FN2O2
• 平均质量: 362.3968632
• 单一同位素质量: 362.14305608
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccc(cn1)C
• InChI: InChI=1S/C22H19FN2O2/c1-14-5-10-20(24-12-14)19-4-2-3-16-11-18(27-21(16)19)13-25-22(26)15-6-8-17(23)9-7-15/h2-10,12,18H,11,13H2,1H3,(H,25,26)
• InChIKey: NPHZIVATAORAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 4-fluoro-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 4-fluoro-N-{[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.73111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.247292
• LogD (pH = 7.4): 4.262595
• Log P: 4.262794
• 摩尔折射率: 101.43 cm^3
• 极化性: 39.687428 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.29
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4