N,4-dimethyl-2-(propan-2-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 344913
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1sc(nc1C)C(C)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H19N5O2S/c1-10(2)16-19-11(3)14(25-16)17(23)22(4)9-13-20-15(21-24-13)12-7-5-6-8-18-12/h5-8,10H,9H2,1-4H3
• InChIKey: IEMHUOKHIHWBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-(propan-2-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N,4-dimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7954748
• LogD (pH = 7.4): 2.7955291
• Log P: 2.7955298
• 摩尔折射率: 105.5938 cm^3
• 极化性: 35.984966 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.26
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5