5-{[4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazol-2-yl]methoxy}isoquinoline

• ChemBase编号: 549895
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N2C(C=CC2)CCC)nc(oc1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CCCC1C=CCN1C(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C21H21N3O3/c1-2-5-16-7-4-11-24(16)21(25)18-13-27-20(23-18)14-26-19-8-3-6-15-12-22-10-9-17(15)19/h3-4,6-10,12-13,16H,2,5,11,14H2,1H3
• InChIKey: VAVRDPUBNJNTAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.708462
• LogD (pH = 7.4): 2.7495532
• Log P: 2.7501094
• 摩尔折射率: 101.8567 cm^3
• 极化性: 39.78545 Å^3
• 极化表面积: 68.46 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: 1.18
• LOG S: -2.86
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6