ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](oxolan-3-ylmethyl)amine

• ChemBase编号: 528231
• 分子式: C16H22FN3O
• 平均质量: 291.3637832
• 单一同位素质量: 291.17469056
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(CC1COCC1)CC
• Canonical SMILES: CCN(CC1COCC1)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H22FN3O/c1-2-20(10-12-6-8-21-11-12)7-5-16-18-14-4-3-13(17)9-15(14)19-16/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,18,19)
• InChIKey: GNERJNYQJIQYDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](oxolan-3-ylmethyl)amine
• IUPAC传统名: ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](oxolan-3-ylmethyl)amine
• 别名: N-ethyl-2-(5-fluoro-1H-benzimidazol-2-yl)-N-(tetrahydrofuran-3-ylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.5112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6342441
• LogD (pH = 7.4): -0.109319106
• Log P: 2.0293648
• 摩尔折射率: 81.0963 cm^3
• 极化性: 32.274857 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -1.92
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6