4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-chlorophenyl)morpholine

• ChemBase编号: 602660
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: n1c(onc1CN1CC(c2ccc(cc2)Cl)OCC1)C(C)(C)C
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C17H22ClN3O2/c1-17(2,3)16-19-15(20-23-16)11-21-8-9-22-14(10-21)12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3
• InChIKey: PVIWPCJNZCPDLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1992
• LogD (pH = 7.4): 4.2371902
• Log P: 4.2376966
• 摩尔折射率: 91.0327 cm^3
• 极化性: 34.892044 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.68
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4