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

• ChemBase编号: 698834
• 分子式: C23H21FN2O3
• 平均质量: 392.4228432
• 单一同位素质量: 392.15362076
• SMILES: c12c(c(ccc1c1ccncc1)F)CC(O2)CNC(=O)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)NCC1Cc2c(O1)c(ccc2F)c1ccncc1
• InChI: InChI=1S/C23H21FN2O3/c1-28-17-4-2-3-15(11-17)12-22(27)26-14-18-13-20-21(24)6-5-19(23(20)29-18)16-7-9-25-10-8-16/h2-11,18H,12-14H2,1H3,(H,26,27)
• InChIKey: DODBHOFLZAYVBW-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-(3-methoxyphenyl)acetamide
• IUPAC传统名: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methoxyphenyl)acetamide
• 别名: N-{[4-fluoro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.623806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1279464
• LogD (pH = 7.4): 3.185222
• Log P: 3.1860163
• 摩尔折射率: 107.2754 cm^3
• 极化性: 42.494015 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.65
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5