1-(4-{[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase编号: 693214
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(C(=O)N2C(C=CC2)CC)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CCC1C=CCN1C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H20N2O4/c1-3-15-5-4-10-21(15)19(23)18-11-17(25-20-18)12-24-16-8-6-14(7-9-16)13(2)22/h4-9,11,15H,3,10,12H2,1-2H3
• InChIKey: KYEKCFQVDZUQHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3608725
• LogD (pH = 7.4): 2.3608725
• Log P: 2.3608725
• 摩尔折射率: 94.6483 cm^3
• 极化性: 35.102707 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.32
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6