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

• ChemBase编号: 581272
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N(Cc2nccs2)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N(Cc1nccs1)C
• InChI: InChI=1S/C19H17N5O2S/c1-24(12-17-20-9-10-27-17)16-8-5-14(11-21-16)19-22-18(23-26-19)13-3-6-15(25-2)7-4-13/h3-11H,12H2,1-2H3
• InChIKey: JWZFWZKCYMFECF-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-methyl-N-(1,3-thiazol-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(4-methoxyphenyl)-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): 3.9977212
• LogD (pH = 7.4): 4.0745716
• Log P: 4.0756493
• 摩尔折射率: 125.3832 cm^3
• 极化性: 39.807564 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: 3.2
• LOG S: -4.42
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5