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

• ChemBase编号: 403542
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(noc1c1cc(N2CCOCC2)c(cc1)OC)C1COCC1
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C17H21N3O4/c1-21-15-3-2-12(10-14(15)20-5-8-22-9-6-20)17-18-16(19-24-17)13-4-7-23-11-13/h2-3,10,13H,4-9,11H2,1H3
• InChIKey: SBUPZKSGSIIIGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1006596
• LogD (pH = 7.4): 2.1006603
• Log P: 2.1006603
• 摩尔折射率: 100.3621 cm^3
• 极化性: 33.988598 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.67
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4