2-(dimethyl-1,3-thiazol-5-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide

• ChemBase编号: 543554
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(sc(nc1C)C)CC(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C16H24N4OS/c1-11-13(22-12(2)18-11)8-15(21)19-14(16(3,4)5)9-20-7-6-17-10-20/h6-7,10,14H,8-9H2,1-5H3,(H,19,21)
• InChIKey: DWCWITUKRISFAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.270588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1290652
• LogD (pH = 7.4): 1.5952929
• Log P: 1.6623926
• 摩尔折射率: 87.8622 cm^3
• 极化性: 33.982807 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.68
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6