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

• ChemBase编号: 413894
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1onc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C17H18N4O3/c1-4-13-18-11(2)15(23-13)17(22)21(3)10-14-19-16(20-24-14)12-8-6-5-7-9-12/h5-9H,4,10H2,1-3H3
• InChIKey: DWEGCQRFXKKXFI-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-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.223518
• LogD (pH = 7.4): 2.2235186
• Log P: 2.2235186
• 摩尔折射率: 99.1426 cm^3
• 极化性: 33.219063 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.61
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5