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

• ChemBase编号: 572037
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(C(=O)N(Cc2noc(c2)c2ccccc2)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1noc(c1)c1ccccc1)C)C
• InChI: InChI=1S/C18H19N3O3/c1-4-16-19-12(2)17(23-16)18(22)21(3)11-14-10-15(24-20-14)13-8-6-5-7-9-13/h5-10H,4,11H2,1-3H3
• InChIKey: YHQQYDPRQADBME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8258172
• LogD (pH = 7.4): 1.8258184
• Log P: 1.8258184
• 摩尔折射率: 89.7219 cm^3
• 极化性: 34.733215 Å^3
• 极化表面积: 72.37 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: 2.01
• LOG S: -3.29
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5