5-(propan-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 774915
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(nc(cs1)CNC(=O)c1noc(c1)C(C)C)N1CCCC1
• Canonical SMILES: CC(c1onc(c1)C(=O)NCc1csc(n1)N1CCCC1)C
• InChI: InChI=1S/C15H20N4O2S/c1-10(2)13-7-12(18-21-13)14(20)16-8-11-9-22-15(17-11)19-5-3-4-6-19/h7,9-10H,3-6,8H2,1-2H3,(H,16,20)
• InChIKey: ZEBWNSKUHCNZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.205952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.547465
• LogD (pH = 7.4): 2.5478327
• Log P: 2.5478435
• 摩尔折射率: 85.9901 cm^3
• 极化性: 31.663586 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.91
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5