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

• ChemBase编号: 496695
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)c1ccccc1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H20N4O3/c1-2-23(12-17-20-18(26-22-17)14-9-6-10-14)19(24)15-11-16(25-21-15)13-7-4-3-5-8-13/h3-5,7-8,11,14H,2,6,9-10,12H2,1H3
• InChIKey: IEQFBRQDVOBEDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3148322
• LogD (pH = 7.4): 3.3148322
• Log P: 3.3148322
• 摩尔折射率: 96.9424 cm^3
• 极化性: 36.90576 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.94
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6