5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyridin-2-amine

• ChemBase编号: 383288
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(NCc2noc(c2)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)NCc1noc(c1)C
• InChI: InChI=1S/C19H17N5O3/c1-12-9-15(23-26-12)11-21-17-8-5-14(10-20-17)19-22-18(24-27-19)13-3-6-16(25-2)7-4-13/h3-10H,11H2,1-2H3,(H,20,21)
• InChIKey: NUHCCSNBPNTPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-3-isoxazolyl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.184353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3488765
• LogD (pH = 7.4): 3.456568
• Log P: 3.458139
• 摩尔折射率: 122.6825 cm^3
• 极化性: 37.93992 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.18
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5