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

• ChemBase编号: 620578
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1nc(no1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)c1ccccc1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C17H16N4O3/c1-21(10-15-18-16(20-24-15)12-7-8-12)17(22)13-9-14(23-19-13)11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3
• InChIKey: NUTLHIDKLUDAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-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): 2.5448089
• LogD (pH = 7.4): 2.5448089
• Log P: 2.5448089
• 摩尔折射率: 87.5928 cm^3
• 极化性: 33.232838 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: -0.13
• LOG S: -2.76
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5