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

• ChemBase编号: 816404
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nc(no1)c1c(C)cccc1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H20N4O2/c1-14-5-2-3-7-16(14)18-21-19(25-22-18)17(15-6-4-8-20-13-15)23-9-11-24-12-10-23/h2-8,13,17H,9-12H2,1H3
• InChIKey: KUGKMKQFAUAVLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.030758
• LogD (pH = 7.4): 3.120084
• Log P: 3.1213436
• 摩尔折射率: 106.2716 cm^3
• 极化性: 36.863758 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: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -1.81
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4