2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylacetamide

• ChemBase编号: 481767
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Cc1c(onc1C)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C15H21N3O2S/c1-8-13(10(3)20-17-8)7-14(19)18(6)9(2)15-11(4)21-12(5)16-15/h9H,7H2,1-6H3
• InChIKey: CRTTYHRKSOUQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylacetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7459757
• LogD (pH = 7.4): 1.749266
• Log P: 1.7493081
• 摩尔折射率: 83.4541 cm^3
• 极化性: 31.189198 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: 1.24
• LOG S: -2.5
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4