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

• ChemBase编号: 430937
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: n1c(onc1COC)c1cnc(N(Cc2nccs2)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(Cc1nccs1)C
• InChI: InChI=1S/C14H15N5O2S/c1-19(8-13-15-5-6-22-13)12-4-3-10(7-16-12)14-17-11(9-20-2)18-21-14/h3-7H,8-9H2,1-2H3
• InChIKey: NBCZJXUPMILVHF-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-(1,3-thiazol-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1208007
• LogD (pH = 7.4): 2.197745
• Log P: 2.198824
• 摩尔折射率: 94.5867 cm^3
• 极化性: 31.441984 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.44
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5