4-(2-methyl-1,3-thiazole-4-carbonyl)-2-{[5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine

• ChemBase编号: 489194
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(nc(sc1)C)C(=O)N1CC(Cc2nc(on2)c2ncccc2)OCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCOC(C1)Cc1noc(n1)c1ccccn1
• InChI: InChI=1S/C17H17N5O3S/c1-11-19-14(10-26-11)17(23)22-6-7-24-12(9-22)8-15-20-16(25-21-15)13-4-2-3-5-18-13/h2-5,10,12H,6-9H2,1H3
• InChIKey: GCHJLZCDBDVUMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1,3-thiazole-4-carbonyl)-2-{[5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-(2-methyl-1,3-thiazole-4-carbonyl)-2-{[5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• 别名: 4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5815833
• LogD (pH = 7.4): 1.5815862
• Log P: 1.5815864
• 摩尔折射率: 104.9631 cm^3
• 极化性: 36.081535 Å^3
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.9
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 4