[(2,2-dimethyloxan-4-yl)methyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 488854
• 分子式: C17H24FN3O
• 平均质量: 305.3903632
• 单一同位素质量: 305.19034062
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CC1CC(OCC1)(C)C)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C17H24FN3O/c1-17(2)9-12(6-7-22-17)10-21(3)11-16-19-14-5-4-13(18)8-15(14)20-16/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,19,20)
• InChIKey: WSUDUQQPNBBLNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl][(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• 别名: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.081254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18377177
• LogD (pH = 7.4): 1.5837322
• Log P: 2.5357077
• 摩尔折射率: 85.4051 cm^3
• 极化性: 34.195713 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.08
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4