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

• ChemBase编号: 664227
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: n1c(scc1CN(C(=O)c1oncc1)C)C(C)C
• Canonical SMILES: CN(C(=O)c1ccno1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C12H15N3O2S/c1-8(2)11-14-9(7-18-11)6-15(3)12(16)10-4-5-13-17-10/h4-5,7-8H,6H2,1-3H3
• InChIKey: MMINBOGELBYKHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3865153
• LogD (pH = 7.4): 1.3871019
• Log P: 1.3871094
• 摩尔折射率: 69.1902 cm^3
• 极化性: 25.735102 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.14
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4