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

• ChemBase编号: 664147
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(onc1C)c1cnc(c2c(CN3CCOCC3)cccc2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C19H20N4O2/c1-14-21-19(25-22-14)15-6-7-18(20-12-15)17-5-3-2-4-16(17)13-23-8-10-24-11-9-23/h2-7,12H,8-11,13H2,1H3
• InChIKey: UXNQFGMNMNYKQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2304051
• LogD (pH = 7.4): 2.6406093
• Log P: 2.806669
• 摩尔折射率: 106.6246 cm^3
• 极化性: 38.24058 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: 1.64
• LOG S: -2.05
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4