2-ethyl-N,4-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 782930
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c1(C(=O)N(Cc2noc(c2)C)C)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N(Cc1noc(c1)C)C)C
• InChI: InChI=1S/C13H17N3O2S/c1-5-11-14-9(3)12(19-11)13(17)16(4)7-10-6-8(2)18-15-10/h6H,5,7H2,1-4H3
• InChIKey: BLOYGTRKLCAQHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N,4-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N,4-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-N,4-dimethyl-N-[(5-methylisoxazol-3-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3874217
• LogD (pH = 7.4): 1.3874921
• Log P: 1.3874929
• 摩尔折射率: 74.2635 cm^3
• 极化性: 27.416744 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: 1.53
• LOG S: -2.54
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4