N-methyl-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 465543
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(CC(=O)N(Cc2nc(on2)C(C)C)C)c(oc1c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C19H22N4O3/c1-12(2)18-21-16(22-26-18)11-23(4)17(24)10-15-13(3)25-19(20-15)14-8-6-5-7-9-14/h5-9,12H,10-11H2,1-4H3
• InChIKey: IAFRGALJFXIDLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.7

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.303944
• LogD (pH = 7.4): 3.3039505
• Log P: 3.3039505
• 摩尔折射率: 107.9514 cm^3
• 极化性: 37.0849 Å^3
• 极化表面积: 85.26 Å^2