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

• ChemBase编号: 325944
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)N2C(C=CC2)CC)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CCC1C=CCN1C(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H19N3O3/c1-2-15-6-4-10-23(15)20(24)18-11-16(26-22-18)13-25-19-7-3-5-14-12-21-9-8-17(14)19/h3-9,11-12,15H,2,10,13H2,1H3
• InChIKey: SYTYHAYUMQDUED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.533087
• LogD (pH = 7.4): 2.5744689
• Log P: 2.5750294
• 摩尔折射率: 98.5388 cm^3
• 极化性: 37.94819 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.51
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5