2-[(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propan-1-ol

• ChemBase编号: 506753
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NC(CO)C)cc1
• Canonical SMILES: OCC(Nc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C18H20N4O3/c1-12(11-23)20-16-8-5-14(10-19-16)18-21-17(22-25-18)9-13-3-6-15(24-2)7-4-13/h3-8,10,12,23H,9,11H2,1-2H3,(H,19,20)
• InChIKey: OYTUMWSOHMJPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propan-1-ol
• IUPAC传统名: 2-[(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propan-1-ol
• 别名: 2-({5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.114034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5227797
• LogD (pH = 7.4): 2.6331666
• Log P: 2.6347826
• 摩尔折射率: 106.6467 cm^3
• 极化性: 35.98012 Å^3
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.28
• LOG S: -4.08
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 6