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

• ChemBase编号: 518980
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)c(nc(o1)CC)C
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C15H22N2O2/c1-4-6-8-12-9-7-10-17(12)15(18)14-11(3)16-13(5-2)19-14/h7,9,12H,4-6,8,10H2,1-3H3
• InChIKey: XEIZPIVTAAKDEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-ethyl-4-methyl-1,3-oxazole
• IUPAC传统名: 5-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-2-ethyl-4-methyl-1,3-oxazole
• 别名: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-ethyl-4-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2720263
• LogD (pH = 7.4): 2.272027
• Log P: 2.272027
• 摩尔折射率: 75.6702 cm^3
• 极化性: 28.288984 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: 1.35
• LOG S: -2.27
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5