[5-fluoro-7-(6-methoxypyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 832372
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: c12c(cc(cc1c1cnc(cc1)OC)F)CC(O2)CN
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ccc(nc1)OC
• InChI: InChI=1S/C15H15FN2O2/c1-19-14-3-2-9(8-18-14)13-6-11(16)4-10-5-12(7-17)20-15(10)13/h2-4,6,8,12H,5,7,17H2,1H3
• InChIKey: BBVJWMCIZFNPLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-fluoro-7-(6-methoxypyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [5-fluoro-7-(6-methoxypyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[5-fluoro-7-(6-methoxypyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83848166
• LogD (pH = 7.4): 0.24712329
• Log P: 2.1272874
• 摩尔折射率: 73.4232 cm^3
• 极化性: 29.467367 Å^3
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.81
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 3