2-(dimethyl-1,3-thiazol-5-yl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 668669
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(CC(=O)N(Cc2nc(on2)CC(C)C)CC)sc(nc1C)C
• Canonical SMILES: CCN(C(=O)Cc1sc(nc1C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H24N4O2S/c1-6-20(9-14-18-15(22-19-14)7-10(2)3)16(21)8-13-11(4)17-12(5)23-13/h10H,6-9H2,1-5H3
• InChIKey: KOEVMWDFMMAFFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4147282
• LogD (pH = 7.4): 2.4166007
• Log P: 2.4166248
• 摩尔折射率: 90.7111 cm^3
• 极化性: 34.087887 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.4
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7