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

• ChemBase编号: 422298
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(NCc2nocc2)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)NCc1nocc1
• InChI: InChI=1S/C18H15N5O3/c1-24-15-5-2-12(3-6-15)17-21-18(26-23-17)13-4-7-16(19-10-13)20-11-14-8-9-25-22-14/h2-10H,11H2,1H3,(H,19,20)
• InChIKey: UBEIHBKAMMVXOZ-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-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• 别名: N-(3-isoxazolylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.184969
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1923523
• LogD (pH = 7.4): 3.3000429
• Log P: 3.301614
• 摩尔折射率: 117.5328 cm^3
• 极化性: 36.178432 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: 2.32
• LOG S: -4.54
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5