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

• ChemBase编号: 705834
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N(Cc2nccs2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)CCc1ccccc1)Cc1nccs1
• InChI: InChI=1S/C20H19N5OS/c1-25(14-19-21-11-12-27-19)18-10-8-16(13-22-18)20-23-17(24-26-20)9-7-15-5-3-2-4-6-15/h2-6,8,10-13H,7,9,14H2,1H3
• InChIKey: GCWCYGNRRDEZSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.576364
• LogD (pH = 7.4): 4.653666
• Log P: 4.6547503
• 摩尔折射率: 117.4562 cm^3
• 极化性: 40.131493 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.4
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 7