2-(3,4-dichlorophenyl)-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]morpholine

• ChemBase编号: 490371
• 分子式: C15H17Cl2N3O2
• 平均质量: 342.22038
• 单一同位素质量: 341.06978216
• SMILES: c1(nnc(o1)CC)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H17Cl2N3O2/c1-2-14-18-19-15(22-14)9-20-5-6-21-13(8-20)10-3-4-11(16)12(17)7-10/h3-4,7,13H,2,5-6,8-9H2,1H3
• InChIKey: CSINPEVPOZMDAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5101109
• LogD (pH = 7.4): 2.5659184
• Log P: 2.5666785
• 摩尔折射率: 86.8878 cm^3
• 极化性: 33.173607 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: 3.33
• LOG S: -3.53
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4