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

• ChemBase编号: 775111
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: n1c(onc1CCOC)c1cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)N(Cc1nocc1)C
• InChI: InChI=1S/C15H17N5O3/c1-20(10-12-5-8-22-18-12)14-4-3-11(9-16-14)15-17-13(19-23-15)6-7-21-2/h3-5,8-9H,6-7,10H2,1-2H3
• InChIKey: FMHMNSPYZVZNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• 别名: N-(3-isoxazolylmethyl)-5-[3-(2-methoxyethyl)-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): 2.1819222
• LogD (pH = 7.4): 2.2602596
• Log P: 2.2613604
• 摩尔折射率: 95.6705 cm^3
• 极化性: 31.412865 Å^3
• 极化表面积: 90.31 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: 7
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.69
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6