N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(naphthalen-1-yl)acetamide

• ChemBase编号: 656682
• 分子式: C26H21FN2O2
• 平均质量: 412.4555432
• 单一同位素质量: 412.15870614
• SMILES: c12c(c(ccc1c1ccncc1)F)CC(O2)CNC(=O)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Cc1cccc2c1cccc2)NCC1Cc2c(O1)c(ccc2F)c1ccncc1
• InChI: InChI=1S/C26H21FN2O2/c27-24-9-8-22(18-10-12-28-13-11-18)26-23(24)15-20(31-26)16-29-25(30)14-19-6-3-5-17-4-1-2-7-21(17)19/h1-13,20H,14-16H2,(H,29,30)
• InChIKey: MWYXGRPAANIYFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.901657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2750945
• LogD (pH = 7.4): 4.33237
• Log P: 4.333164
• 摩尔折射率: 117.2624 cm^3
• 极化性: 47.520966 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.78
• LOG S: -6.89
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5