2-(4-chlorophenyl)-4-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}morpholine

• ChemBase编号: 590508
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: n1c(noc1CC(C)C)CN1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCOC(C1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H22ClN3O2/c1-12(2)9-17-19-16(20-23-17)11-21-7-8-22-15(10-21)13-3-5-14(18)6-4-13/h3-6,12,15H,7-11H2,1-2H3
• InChIKey: ILSBQSUHGWCJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• 别名: 2-(4-chlorophenyl)-4-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7935035
• LogD (pH = 7.4): 3.8386836
• Log P: 3.839291
• 摩尔折射率: 91.1068 cm^3
• 极化性: 34.89246 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.83
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5