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

• ChemBase编号: 504474
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: c12c(c3cc(cnc3)OC)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1cncc(c1)OC
• InChI: InChI=1S/C15H15FN2O2/c1-19-13-4-10(7-18-8-13)14-5-11(16)2-9-3-12(6-17)20-15(9)14/h2,4-5,7-8,12H,3,6,17H2,1H3
• InChIKey: YQQGSRJIGIRKIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-fluoro-7-(5-methoxypyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [5-fluoro-7-(5-methoxypyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[5-fluoro-7-(5-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): -1.453612
• LogD (pH = 7.4): -0.3476024
• Log P: 1.5328299
• 摩尔折射率: 73.1097 cm^3
• 极化性: 29.467527 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: 1.59
• LOG S: -1.55
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 3