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

• ChemBase编号: 469434
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(nc(cs1)CNC(=O)c1cc(no1)CC(C)C)N1CCCC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1csc(n1)N1CCCC1)C
• InChI: InChI=1S/C16H22N4O2S/c1-11(2)7-12-8-14(22-19-12)15(21)17-9-13-10-23-16(18-13)20-5-3-4-6-20/h8,10-11H,3-7,9H2,1-2H3,(H,17,21)
• InChIKey: HFQJBHAKMRKVHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2872505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5580518
• LogD (pH = 7.4): 2.558377
• Log P: 2.5584316
• 摩尔折射率: 90.4623 cm^3
• 极化性: 33.490326 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.49
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6