[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[3-(4-fluorophenyl)oxolan-3-yl]methyl})amine

• ChemBase编号: 364372
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: n1c2c([nH]c1CNCC1(c3ccc(cc3)F)COCC1)c(c(cc2)C)C
• Canonical SMILES: Fc1ccc(cc1)C1(CNCc2nc3c([nH]2)c(C)c(cc3)C)COCC1
• InChI: InChI=1S/C21H24FN3O/c1-14-3-8-18-20(15(14)2)25-19(24-18)11-23-12-21(9-10-26-13-21)16-4-6-17(22)7-5-16/h3-8,23H,9-13H2,1-2H3,(H,24,25)
• InChIKey: OBXCHRUEPCMRNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[3-(4-fluorophenyl)oxolan-3-yl]methyl})amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]({[3-(4-fluorophenyl)oxolan-3-yl]methyl})amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-{[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 12.079425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0081921
• LogD (pH = 7.4): 2.7101774
• Log P: 3.7054944
• 摩尔折射率: 100.8739 cm^3
• 极化性: 39.874214 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.68
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5