4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-3-yl)morpholine

• ChemBase编号: 819879
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1c(cc(o1)CN1CC(c2cnccc2)OCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(c1)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C19H19N3O2/c1-2-5-15(6-3-1)18-11-17(24-21-18)13-22-9-10-23-19(14-22)16-7-4-8-20-12-16/h1-8,11-12,19H,9-10,13-14H2
• InChIKey: XZSIEHMKUHVCMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-3-yl)morpholine
• 别名: 4-[(3-phenylisoxazol-5-yl)methyl]-2-pyridin-3-ylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6065973
• LogD (pH = 7.4): 2.5367076
• Log P: 2.580332
• 摩尔折射率: 91.8848 cm^3
• 极化性: 36.661053 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: 1.14
• LOG S: -0.21
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4