4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase编号: 596009
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)NCc2nocc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1noc(n1)C1CC1)NCc1nocc1
• InChI: InChI=1S/C16H14N4O3/c21-15(17-9-13-7-8-22-19-13)11-3-1-10(2-4-11)14-18-16(23-20-14)12-5-6-12/h1-4,7-8,12H,5-6,9H2,(H,17,21)
• InChIKey: WUNXMMJWXUPLPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC传统名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(1,2-oxazol-3-ylmethyl)benzamide
• 别名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(isoxazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.002491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4335942
• LogD (pH = 7.4): 2.4335945
• Log P: 2.4335945
• 摩尔折射率: 93.4326 cm^3
• 极化性: 30.734955 Å^3
• 极化表面积: 94.05 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: 1
• Log P: 1.67
• LOG S: -2.89
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5