5-[2-methyl-1-(3-methylphenoxy)propyl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 769968
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: n1c(onc1C(C)C)C(Oc1cc(ccc1)C)C(C)C
• Canonical SMILES: CC(C(c1onc(n1)C(C)C)Oc1cccc(c1)C)C
• InChI: InChI=1S/C16H22N2O2/c1-10(2)14(16-17-15(11(3)4)18-20-16)19-13-8-6-7-12(5)9-13/h6-11,14H,1-5H3
• InChIKey: PFLYDCKILQQHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-1-(3-methylphenoxy)propyl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[2-methyl-1-(3-methylphenoxy)propyl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-[2-methyl-1-(3-methylphenoxy)propyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.085823
• LogD (pH = 7.4): 5.085823
• Log P: 5.085823
• 摩尔折射率: 79.4334 cm^3
• 极化性: 30.27833 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.71
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5