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

• ChemBase编号: 371144
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(c(onc1C)C)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: Cc1onc(c1CN1CCOC(C1)c1cccnc1)C
• InChI: InChI=1S/C15H19N3O2/c1-11-14(12(2)20-17-11)9-18-6-7-19-15(10-18)13-4-3-5-16-8-13/h3-5,8,15H,6-7,9-10H2,1-2H3
• InChIKey: MOXUEUQQARNBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(pyridin-3-yl)morpholine
• 别名: 4-[(3,5-dimethylisoxazol-4-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): -0.03083037
• LogD (pH = 7.4): 0.9128933
• Log P: 0.9581868
• 摩尔折射率: 76.9843 cm^3
• 极化性: 29.225801 Å^3
• 极化表面积: 51.39 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: 0.46
• LOG S: 0.56
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3