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

• ChemBase编号: 695366
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: n1c(onc1COC)c1cnc(N(Cc2onc(c2)C)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C15H17N5O3/c1-10-6-12(22-18-10)8-20(2)14-5-4-11(7-16-14)15-17-13(9-21-3)19-23-15/h4-7H,8-9H2,1-3H3
• InChIKey: ZZYLUNZYJHZNED-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-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9095261
• LogD (pH = 7.4): 1.9867415
• Log P: 1.987825
• 摩尔折射率: 95.9623 cm^3
• 极化性: 31.41086 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: 0.75
• LOG S: -2.85
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5