{[3-(3-fluorophenyl)oxolan-3-yl]methyl}({[3-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine

• ChemBase编号: 401015
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(ncnc1)c1cc(CNCC2(c3cc(F)ccc3)COCC2)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CNCc2cccc(c2)n2cncn2)COCC1
• InChI: InChI=1S/C20H21FN4O/c21-18-5-2-4-17(10-18)20(7-8-26-13-20)12-22-11-16-3-1-6-19(9-16)25-15-23-14-24-25/h1-6,9-10,14-15,22H,7-8,11-13H2
• InChIKey: KZOHVASYFLZXFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)oxolan-3-yl]methyl}({[3-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {[3-(3-fluorophenyl)oxolan-3-yl]methyl}({[3-(1,2,4-triazol-1-yl)phenyl]methyl})amine
• 别名: 1-[3-(3-fluorophenyl)tetrahydro-3-furanyl]-N-[3-(1H-1,2,4-triazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4871534
• LogD (pH = 7.4): 0.37547097
• Log P: 2.718526
• 摩尔折射率: 100.0898 cm^3
• 极化性: 38.218994 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.41
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6