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

• ChemBase编号: 631790
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N(Cc2nc(on2)C)C(C)C)c(noc1C)c1ccccc1
• Canonical SMILES: CC(N(C(=O)c1c(C)onc1c1ccccc1)Cc1noc(n1)C)C
• InChI: InChI=1S/C18H20N4O3/c1-11(2)22(10-15-19-13(4)25-20-15)18(23)16-12(3)24-21-17(16)14-8-6-5-7-9-14/h5-9,11H,10H2,1-4H3
• InChIKey: ITQWZFMHVYVAFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8707867
• LogD (pH = 7.4): 2.8707876
• Log P: 2.8707876
• 摩尔折射率: 94.6332 cm^3
• 极化性: 35.70904 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: 2.12
• LOG S: -2.23
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4