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

• ChemBase编号: 447830
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)C)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N(Cc1onc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C17H18N4O2S/c1-4-14-18-11(2)15(24-14)17(22)21(3)10-13-19-16(20-23-13)12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3
• InChIKey: PHCGMFUQYYOPTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.105452
• LogD (pH = 7.4): 3.1055214
• Log P: 3.1055224
• 摩尔折射率: 103.5482 cm^3
• 极化性: 35.00553 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.83
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5