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

• ChemBase编号: 483305
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(nc(cs1)CNC(=O)c1noc(c1)C(C)C)N1CCOCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C15H20N4O3S/c1-10(2)13-7-12(18-22-13)14(20)16-8-11-9-23-15(17-11)19-3-5-21-6-4-19/h7,9-10H,3-6,8H2,1-2H3,(H,16,20)
• InChIKey: WVXPIVBYDOVBHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.205737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9231886
• LogD (pH = 7.4): 1.9235351
• Log P: 1.9235456
• 摩尔折射率: 87.5236 cm^3
• 极化性: 32.40478 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.7
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5