2,2-diethyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]morpholine

• ChemBase编号: 472425
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(onc1C)c1cnc(N2CC(OCC2)(CC)CC)cc1
• Canonical SMILES: CCC1(CC)OCCN(C1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C16H22N4O2/c1-4-16(5-2)11-20(8-9-21-16)14-7-6-13(10-17-14)15-18-12(3)19-22-15/h6-7,10H,4-5,8-9,11H2,1-3H3
• InChIKey: PXOVVDRUQVRDDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1353326
• LogD (pH = 7.4): 3.2102056
• Log P: 3.211253
• 摩尔折射率: 96.1648 cm^3
• 极化性: 32.421764 Å^3
• 极化表面积: 64.28 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: 3.0
• LOG S: -3.97
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4