3-(1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1H-1,2,3-triazol-4-yl)phenol

• ChemBase编号: 683561
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n1nc(cn1CC1(c2cc(F)ccc2)CCOCC1)c1cc(O)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)Cn1nnc(c1)c1cccc(c1)O
• InChI: InChI=1S/C20H20FN3O2/c21-17-5-2-4-16(12-17)20(7-9-26-10-8-20)14-24-13-19(22-23-24)15-3-1-6-18(25)11-15/h1-6,11-13,25H,7-10,14H2
• InChIKey: OGPOPHMCUUHAAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1H-1,2,3-triazol-4-yl)phenol
• IUPAC传统名: 3-(1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1,2,3-triazol-4-yl)phenol
• 别名: 3-(1-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-1H-1,2,3-triazol-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.517994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8259916
• LogD (pH = 7.4): 3.8227575
• Log P: 3.826034
• 摩尔折射率: 108.0665 cm^3
• 极化性: 37.91352 Å^3
• 极化表面积: 60.17 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: 1
• Log P: 2.85
• LOG S: -3.63
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 4