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

• ChemBase编号: 686411
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N(Cc2nnc(o2)CC)C(C)C)noc(c1)c1ccccc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1noc(c1)c1ccccc1)C(C)C
• InChI: InChI=1S/C18H20N4O3/c1-4-16-19-20-17(24-16)11-22(12(2)3)18(23)14-10-15(25-21-14)13-8-6-5-7-9-13/h5-10,12H,4,11H2,1-3H3
• InChIKey: REKHIBVLBWHHPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.790947 Å^3
• 极化表面积: 85.26 Å^2
• 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): 1.9649233
• LogD (pH = 7.4): 1.9649233
• Log P: 1.9649233
• 摩尔折射率: 94.1137 cm^3

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: 1.33
• LOG S: -2.82