3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-(2,4-difluorophenoxymethyl)-1,2-oxazole

• ChemBase编号: 709209
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C19H20F2N2O3/c1-2-3-5-14-6-4-9-23(14)19(24)17-11-15(26-22-17)12-25-18-8-7-13(20)10-16(18)21/h4,6-8,10-11,14H,2-3,5,9,12H2,1H3
• InChIKey: CWUZGXJMZZZGKS-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-(2,4-difluorophenoxymethyl)-1,2-oxazole
• IUPAC传统名: 3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-5-(2,4-difluorophenoxymethyl)-1,2-oxazole
• 别名: 3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-[(2,4-difluorophenoxy)methyl]isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9777663
• LogD (pH = 7.4): 3.9777663
• Log P: 3.9777663
• 摩尔折射率: 93.8803 cm^3
• 极化性: 34.47605 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.88
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7