N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methylpropanamide

• ChemBase编号: 535544
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(CN(C(=O)C(Sc2nc(cc(n2)C)C)C)C)c(onc1C)C
• Canonical SMILES: Cc1nc(nc(c1)C)SC(C(=O)N(Cc1c(C)noc1C)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-9-7-10(2)18-16(17-9)23-13(5)15(21)20(6)8-14-11(3)19-22-12(14)4/h7,13H,8H2,1-6H3
• InChIKey: GBYVDJMYPLOURJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methylpropanamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methylpropanamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)thio]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4117892
• LogD (pH = 7.4): 1.4152083
• Log P: 1.4152521
• 摩尔折射率: 92.7477 cm^3
• 极化性: 34.689266 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.44
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5