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

• ChemBase编号: 354567
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: O=C(N(Cc1c(C)noc1C)C)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H17N3O3/c1-11-14(12(2)22-18-11)10-20(3)17(21)15-9-16(23-19-15)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3
• InChIKey: ZAKNEGKXXAYCJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0087678
• LogD (pH = 7.4): 2.00881
• Log P: 2.0088105
• 摩尔折射率: 86.8093 cm^3
• 极化性: 32.895454 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.12
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4