N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 464241
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H18N4O2/c24-19(17-12-21-22-23(17)15-7-2-1-3-8-15)20-13-18-16-9-5-4-6-14(16)10-11-25-18/h1-9,12,18H,10-11,13H2,(H,20,24)
• InChIKey: HLUXSZABSDQPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.232293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4496589
• LogD (pH = 7.4): 2.4496586
• Log P: 2.449659
• Molar Refractivity: 95.2652 cm^3
• Polarizability: 36.205235 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -3.92
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4