4-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoyl}morpholine

• ChemBase编号: 503333
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: n1c(noc1c1ccc(C(=O)N2CCOCC2)cc1)C1COCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1onc(n1)C1COCC1)N1CCOCC1
• InChI: InChI=1S/C17H19N3O4/c21-17(20-6-9-22-10-7-20)13-3-1-12(2-4-13)16-18-15(19-24-16)14-5-8-23-11-14/h1-4,14H,5-11H2
• InChIKey: RFUCUZYFHRJGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoyl}morpholine
• IUPAC传统名: 4-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoyl}morpholine
• 别名: 4-{4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]benzoyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3431864
• LogD (pH = 7.4): 1.3431865
• Log P: 1.3431865
• 摩尔折射率: 98.3421 cm^3
• 极化性: 33.181705 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.77
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 3