3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-phenyl-1,2-oxazole

• ChemBase编号: 678446
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)noc(c1)c1ccccc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H20N2O2/c1-2-3-10-15-11-7-12-20(15)18(21)16-13-17(22-19-16)14-8-5-4-6-9-14/h4-9,11,13,15H,2-3,10,12H2,1H3
• InChIKey: CHJPRLJVYCBIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-phenyl-1,2-oxazole
• IUPAC传统名: 3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-5-phenyl-1,2-oxazole
• 别名: 3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-phenylisoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.772786
• LogD (pH = 7.4): 3.772786
• Log P: 3.772786
• 摩尔折射率: 87.5079 cm^3
• 极化性: 33.88 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.54
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5