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

• ChemBase编号: 525355
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c1(c(onc1C)C)CC(=O)NCc1nc(c(s1)C)C
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C13H17N3O2S/c1-7-10(4)19-13(15-7)6-14-12(17)5-11-8(2)16-18-9(11)3/h5-6H2,1-4H3,(H,14,17)
• InChIKey: WVOJORFKYJZZAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.906248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95621955
• LogD (pH = 7.4): 0.9568584
• Log P: 0.95686775
• 摩尔折射率: 74.0635 cm^3
• 极化性: 27.530478 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 0.89
• LOG S: -3.68
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4