2-benzyl-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 436107
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1csc(n1)Cc1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C17H18N4O2S/c1-3-21(10-15-18-12(2)23-20-15)17(22)14-11-24-16(19-14)9-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3
• InChIKey: YZGLOABRWNGCDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7819016
• LogD (pH = 7.4): 2.7819028
• Log P: 2.7819028
• 摩尔折射率: 92.8575 cm^3
• 极化性: 34.344868 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.38
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6