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

• ChemBase编号: 673548
• 分子式: C13H12FN3O
• 平均质量: 245.2522832
• 单一同位素质量: 245.09644024
• SMILES: c12c(cc(cc2F)c2cncnc2)CC(O1)CN
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2F)c1cncnc1
• InChI: InChI=1S/C13H12FN3O/c14-12-3-8(10-5-16-7-17-6-10)1-9-2-11(4-15)18-13(9)12/h1,3,5-7,11H,2,4,15H2
• InChIKey: DPNDDRVXPMBSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-fluoro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-fluoro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-(7-fluoro-5-pyrimidin-5-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): -1.9808432
• LogD (pH = 7.4): -0.89544505
• Log P: 0.98466325
• 摩尔折射率: 65.4677 cm^3
• 极化性: 26.056387 Å^3
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -0.29
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2