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

• ChemBase编号: 371519
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(C(=O)N2C(C=CC2)C(C)C)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(C1C=CCN1C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C20H22N2O4/c1-13(2)19-5-4-10-22(19)20(24)18-11-17(26-21-18)12-25-16-8-6-15(7-9-16)14(3)23/h4-9,11,13,19H,10,12H2,1-3H3
• InChIKey: XSUIONSDURSYQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[2-(propan-2-yl)-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-isopropyl-2,5-dihydropyrrole-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethanone
• 别名: 1-[4-({3-[(2-isopropyl-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): 2.7258453
• LogD (pH = 7.4): 2.7258453
• Log P: 2.7258453
• 摩尔折射率: 99.1199 cm^3
• 极化性: 36.93816 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: 1.1
• LOG S: -2.72
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6