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

• ChemBase编号: 847667
• 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(CCc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CCN(C(=O)c1csc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C17H18N4O2S/c1-12-18-15(20-23-12)8-9-21(2)17(22)14-11-24-16(19-14)10-13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3
• InChIKey: XENDUFAOCJVKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-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): 2.6228979
• LogD (pH = 7.4): 2.622899
• Log P: 2.6228993
• 摩尔折射率: 92.8083 cm^3
• 极化性: 34.345684 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: 0.89
• LOG S: -2.46
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6