2-(dimethyl-1,3-thiazol-5-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide

• ChemBase编号: 444089
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: c1(CC(=O)N(Cc2ncoc2)Cc2ncoc2)sc(nc1C)C
• Canonical SMILES: O=C(N(Cc1cocn1)Cc1cocn1)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H16N4O3S/c1-10-14(23-11(2)18-10)3-15(20)19(4-12-6-21-8-16-12)5-13-7-22-9-17-13/h6-9H,3-5H2,1-2H3
• InChIKey: CGUSVQYXIJEYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2091386
• LogD (pH = 7.4): -0.20728023
• Log P: -0.2072565
• 摩尔折射率: 82.6055 cm^3
• 极化性: 31.47835 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.66
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6