4-{[3-(2,2-dimethylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine

• ChemBase编号: 604718
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(C(=O)N2C(CCC2)(C)C)noc(c1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCC1(C)C)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C15H23N3O3/c1-15(2)4-3-5-18(15)14(19)13-10-12(21-16-13)11-17-6-8-20-9-7-17/h10H,3-9,11H2,1-2H3
• InChIKey: WKHVLLXXBJOPGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2,2-dimethylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-{[3-(2,2-dimethylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine
• 别名: 4-({3-[(2,2-dimethylpyrrolidin-1-yl)carbonyl]isoxazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.59691775
• LogD (pH = 7.4): 0.7648581
• Log P: 0.76748055
• 摩尔折射率: 80.0925 cm^3
• 极化性: 30.213856 Å^3
• 极化表面积: 58.81 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: -1.27
• LOG S: -1.56
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3