4-{[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine

• ChemBase编号: 551729
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(C(=O)N2C(C=CC2)CC)noc(c1)CN1CCOCC1
• Canonical SMILES: CCC1C=CCN1C(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C15H21N3O3/c1-2-12-4-3-5-18(12)15(19)14-10-13(21-16-14)11-17-6-8-20-9-7-17/h3-4,10,12H,2,5-9,11H2,1H3
• InChIKey: ASIYSMSHTAWFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-{[3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine
• 别名: 4-({3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]isoxazol-5-yl}methyl)morpholine

理论计算性质

Provided by Chembridge

• Log P: -1.47
• LOG S: -1.38
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 80.7869 cm^3
• 极化性: 29.966751 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7887969
• LogD (pH = 7.4): 0.9566979
• Log P: 0.95931953