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

• ChemBase ID: 499847
• Molecular Formular: C21H19N5O4
• Molecular Mass: 405.40666
• Monoisotopic Mass: 405.14370411
• SMILES: n1(nc(cn1)CNC(=O)C1ON=C(C1)Cc1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O4/c27-21(22-11-16-12-23-26(24-16)17-4-2-1-3-5-17)20-10-15(25-30-20)8-14-6-7-18-19(9-14)29-13-28-18/h1-7,9,12,20H,8,10-11,13H2,(H,22,27)
• InChIKey: QIOFFGHEGMYFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.394807
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6900322
• LogD (pH = 7.4): 2.6909838
• Log P: 2.691
• Molar Refractivity: 117.3767 cm^3
• Polarizability: 41.54335 Å^3
• Polar Surface Area: 99.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.3
• LOG S: -3.88
• Polar Surface Area: 99.86 Å^2
• Rotatable Bonds: 6