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

• ChemBase编号: 754926
• 分子式: C15H16FN3O
• 平均质量: 273.3054432
• 单一同位素质量: 273.12774037
• SMILES: c12c(cc(c3ncc(cn3)CC)cc2F)CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(F)cc(c2)c1ncc(cn1)CC
• InChI: InChI=1S/C15H16FN3O/c1-2-9-7-18-15(19-8-9)11-3-10-4-12(6-17)20-14(10)13(16)5-11/h3,5,7-8,12H,2,4,6,17H2,1H3
• InChIKey: DHXPFOOGEPSISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(5-ethylpyrimidin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [5-(5-ethylpyrimidin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[5-(5-ethylpyrimidin-2-yl)-7-fluoro-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): -0.55160314
• LogD (pH = 7.4): 0.6721549
• Log P: 2.5626035
• 摩尔折射率: 85.3848 cm^3
• 极化性: 28.990252 Å^3
• 极化表面积: 61.03 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: 2.62
• LOG S: -2.42
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 3