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

• ChemBase ID: 702973
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-methyl-1,3-oxazole
• IUPAC Traditional name: 4-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-5-methyl-1,3-oxazole
• Synonyms: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-methyl-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9824667
• LogD (pH = 7.4): 1.9824667
• Log P: 1.9824667
• Molar Refractivity: 66.9113 cm^3
• Polarizability: 24.691502 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.14
• LOG S: -1.88
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4