3-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 694325
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)CCC)C)ON=C(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1ON=C(C1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H24N4O4/c1-3-4-14-9-16(22-21-14)11-24(2)20(25)19-10-15(23-28-19)7-13-5-6-17-18(8-13)27-12-26-17/h5-6,8-9,19H,3-4,7,10-12H2,1-2H3,(H,21,22)
• InChIKey: HJQTZWNWRILYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.05
• LOG S: -3.52
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 102.6259 cm^3
• Polarizability: 39.46803 Å^3
• Polar Surface Area: 89.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.354482
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.494861
• LogD (pH = 7.4): 2.4967418
• Log P: 2.4967659