4-(2-butylpyrrolidine-1-carbonyl)-2-(2,3-difluorophenoxymethyl)-1,3-oxazole

• ChemBase ID: 667528
• Molecular Formular: C19H22F2N2O3
• Molecular Mass: 364.3863864
• Monoisotopic Mass: 364.15984901
• SMILES: c1(C(=O)N2C(CCC2)CCCC)nc(oc1)COc1c(c(F)ccc1)F
• Canonical SMILES: CCCCC1CCCN1C(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C19H22F2N2O3/c1-2-3-6-13-7-5-10-23(13)19(24)15-11-26-17(22-15)12-25-16-9-4-8-14(20)18(16)21/h4,8-9,11,13H,2-3,5-7,10,12H2,1H3
• InChIKey: KPNDASACZWXXFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-butylpyrrolidine-1-carbonyl)-2-(2,3-difluorophenoxymethyl)-1,3-oxazole
• IUPAC Traditional name: 4-(2-butylpyrrolidine-1-carbonyl)-2-(2,3-difluorophenoxymethyl)-1,3-oxazole
• Synonyms: 4-[(2-butylpyrrolidin-1-yl)carbonyl]-2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7583842
• LogD (pH = 7.4): 3.7583842
• Log P: 3.7583842
• Molar Refractivity: 91.7886 cm^3
• Polarizability: 34.720627 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -3.71
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7