4-[(5-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)methyl]morpholine

• ChemBase编号: 573499
• 分子式: C16H16ClFN6O2
• 平均质量: 378.7886432
• 单一同位素质量: 378.10072968
• SMILES: c1(c2nc(no2)CN2CCOCC2)nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C16H16ClFN6O2/c17-13-7-12(18)2-1-11(13)8-24-9-14(20-22-24)16-19-15(21-26-16)10-23-3-5-25-6-4-23/h1-2,7,9H,3-6,8,10H2
• InChIKey: ZNXMYSBANLVZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)methyl]morpholine
• 别名: 4-({5-[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.569981
• LogD (pH = 7.4): 2.61759
• Log P: 2.618232
• 摩尔折射率: 115.4258 cm^3
• 极化性: 35.414223 Å^3
• 极化表面积: 82.1 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: 7
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.04
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 5