4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-2-(3,4-dichlorophenyl)morpholine

• ChemBase编号: 666453
• 分子式: C16H17Cl2N3O2
• 平均质量: 354.23108
• 单一同位素质量: 353.06978216
• SMILES: c1(oc(nn1)C1CCC1)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C16H17Cl2N3O2/c17-12-5-4-11(8-13(12)18)14-9-21(6-7-22-14)16-20-19-15(23-16)10-2-1-3-10/h4-5,8,10,14H,1-3,6-7,9H2
• InChIKey: NRXNTJRMHOVZPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8682377
• LogD (pH = 7.4): 3.8682382
• Log P: 3.8682382
• 摩尔折射率: 90.2933 cm^3
• 极化性: 33.923046 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: 2.83
• LOG S: -5.28
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3