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

• ChemBase编号: 558177
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: n1c(onc1COC)c1cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(Cc1nocc1)C
• InChI: InChI=1S/C14H15N5O3/c1-19(8-11-5-6-21-17-11)13-4-3-10(7-15-13)14-16-12(9-20-2)18-22-14/h3-7H,8-9H2,1-2H3
• InChIKey: CUIGIOSPQOZDPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9914887
• LogD (pH = 7.4): 2.0694847
• Log P: 2.0705802
• 摩尔折射率: 90.9711 cm^3
• 极化性: 29.657412 Å^3
• 极化表面积: 90.31 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: 0
• Log P: 0.48
• LOG S: -2.19
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5