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

• ChemBase编号: 676970
• 分子式: C15H17Cl2N3O2
• 平均质量: 342.22038
• 单一同位素质量: 341.06978216
• SMILES: n1c(noc1C(C)C)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CC(c1onc(n1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C15H17Cl2N3O2/c1-9(2)14-18-15(19-22-14)20-5-6-21-13(8-20)10-3-4-11(16)12(17)7-10/h3-4,7,9,13H,5-6,8H2,1-2H3
• InChIKey: RYUDOIZZIAGQDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5785165
• LogD (pH = 7.4): 4.5785174
• Log P: 4.5785174
• 摩尔折射率: 87.6577 cm^3
• 极化性: 32.80183 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.07
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3