ethyl 2-[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]-1,3-oxazole-4-carboxylate

• ChemBase编号: 542735
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: n1c(coc1N(Cc1nc(sc1)C(C)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C14H19N3O3S/c1-5-19-13(18)11-7-20-14(16-11)17(4)6-10-8-21-12(15-10)9(2)3/h7-9H,5-6H2,1-4H3
• InChIKey: ZPVKYHZETHNDQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2842972
• LogD (pH = 7.4): 3.2848835
• Log P: 3.0848908
• 摩尔折射率: 80.0121 cm^3
• 极化性: 30.307634 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.16
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7