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

• ChemBase编号: 617498
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1c(onc1c1ccccc1)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: O1CCN(CC1)Cc1ccccc1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2/c1-2-6-15(7-3-1)18-20-19(24-21-18)17-9-5-4-8-16(17)14-22-10-12-23-13-11-22/h1-9H,10-14H2
• InChIKey: ZZKCHTHRWAHENT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4250321
• LogD (pH = 7.4): 3.720357
• Log P: 3.839708
• 摩尔折射率: 114.804 cm^3
• 极化性: 36.703773 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.21
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4