2-(3-methyl-1,2-oxazol-5-yl)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 720208
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: n1c(csc1CCC)CNC(=O)Cc1onc(c1)C
• Canonical SMILES: CCCc1scc(n1)CNC(=O)Cc1onc(c1)C
• InChI: InChI=1S/C13H17N3O2S/c1-3-4-13-15-10(8-19-13)7-14-12(17)6-11-5-9(2)16-18-11/h5,8H,3-4,6-7H2,1-2H3,(H,14,17)
• InChIKey: CSZUQTRTQICMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-(3-methylisoxazol-5-yl)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.198853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1758093
• LogD (pH = 7.4): 1.1765413
• Log P: 1.1765512
• 摩尔折射率: 72.9629 cm^3
• 极化性: 27.681086 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.78
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6