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

• ChemBase编号: 828065
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: n1c(sc(c1C)C)C(NC(=O)Cc1c(onc1C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C15H21N3O2S/c1-6-13(15-16-8(2)11(5)21-15)17-14(19)7-12-9(3)18-20-10(12)4/h13H,6-7H2,1-5H3,(H,17,19)
• InChIKey: MDCQAUQUFUSDOL-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-2-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]acetamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.567096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0475948
• LogD (pH = 7.4): 2.0481448
• Log P: 2.0481544
• 摩尔折射率: 83.0814 cm^3
• 极化性: 31.189642 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.35
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5