2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 352220
• Molecular Formular: C19H20N4O5
• Molecular Mass: 384.3859
• Monoisotopic Mass: 384.14336976
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N4O5/c1-11(5-13-6-12(2)22-23-13)20-19(24)15-8-26-18(21-15)9-25-14-3-4-16-17(7-14)28-10-27-16/h3-4,6-8,11H,5,9-10H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: RZMKBISJSILFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.334368
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1937436
• LogD (pH = 7.4): 1.1950476
• Log P: 1.1950688
• Molar Refractivity: 98.5934 cm^3
• Polarizability: 37.5183 Å^3
• Polar Surface Area: 111.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.84
• LOG S: -2.71
• Polar Surface Area: 111.5 Å^2
• Rotatable Bonds: 7