{5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 429637
• 分子式: C15H19FN4O
• 平均质量: 290.3359632
• 单一同位素质量: 290.15428947
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CN)nc([nH]n1)CC(C)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1n[nH]c(n1)CC(C)C
• InChI: InChI=1S/C15H19FN4O/c1-8(2)3-13-18-15(20-19-13)12-6-10(16)4-9-5-11(7-17)21-14(9)12/h4,6,8,11H,3,5,7,17H2,1-2H3,(H,18,19,20)
• InChIKey: ZYTPMOKEKSYPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: 1-[5-fluoro-7-(5-isobutyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

JChem

• Acid pKa: 9.004565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28988135
• LogD (pH = 7.4): 0.9357199
• Log P: 2.1830726
• 摩尔折射率: 90.157 cm^3
• 极化性: 30.404263 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.12
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4