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

• ChemBase编号: 422972
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(noc1c1cc(c(N2CCOCC2)cc1)C)C1COCC1
• Canonical SMILES: Cc1cc(ccc1N1CCOCC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C17H21N3O3/c1-12-10-13(2-3-15(12)20-5-8-21-9-6-20)17-18-16(19-23-17)14-4-7-22-11-14/h2-3,10,14H,4-9,11H2,1H3
• InChIKey: WFSAOCOKYXIKMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.79655
• LogD (pH = 7.4): 2.7965512
• Log P: 2.7965512
• 摩尔折射率: 98.9401 cm^3
• 极化性: 33.20802 Å^3
• 极化表面积: 60.62 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.9
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 3