2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1,3-oxazole

• ChemBase ID: 846441
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c1(C(=O)N2C(C=CC2)C(C)C)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CC(C1C=CCN1C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H20N2O5/c1-12(2)15-4-3-7-21(15)19(22)14-9-24-18(20-14)10-23-13-5-6-16-17(8-13)26-11-25-16/h3-6,8-9,12,15H,7,10-11H2,1-2H3
• InChIKey: VDFNXLHPDVULRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5219426
• LogD (pH = 7.4): 2.5219426
• Log P: 2.5219426
• Molar Refractivity: 93.2009 cm^3
• Polarizability: 35.704987 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.12
• LOG S: -2.75
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 5