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

• ChemBase编号: 702973
• 分子式: C13H18N2O2
• 平均质量: 234.29422
• 单一同位素质量: 234.13682783
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)ncoc1C
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1ncoc1C
• InChI: InChI=1S/C13H18N2O2/c1-3-4-6-11-7-5-8-15(11)13(16)12-10(2)17-9-14-12/h5,7,9,11H,3-4,6,8H2,1-2H3
• InChIKey: JWJMVEWAOSPAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-methyl-1,3-oxazole
• IUPAC传统名: 4-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-5-methyl-1,3-oxazole
• 别名: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-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): 1.9824667
• LogD (pH = 7.4): 1.9824667
• Log P: 1.9824667
• 摩尔折射率: 66.9113 cm^3
• 极化性: 24.691502 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.88
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4