4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 519770
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: n1c(C2C3(OC(=O)C2)CCCC3)onc1c1ccccc1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N2O3/c19-13-10-12(16(20-13)8-4-5-9-16)15-17-14(18-21-15)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
• InChIKey: RRLUBYNSZRIVGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1139605
• LogD (pH = 7.4): 3.1139605
• Log P: 3.1139605
• 摩尔折射率: 86.579 cm^3
• 极化性: 29.763643 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.48
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 2