N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 763480
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCC2Cc3c(OC2)cccc3)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H18N4O2/c24-19(16-7-3-2-6-15(16)18-21-12-22-23-18)20-10-13-9-14-5-1-4-8-17(14)25-11-13/h1-8,12-13H,9-11H2,(H,20,24)(H,21,22,23)
• InChIKey: DCBVBVMGZVITAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7384217
• LogD (pH = 7.4): 2.723112
• Log P: 2.73866
• Molar Refractivity: 106.7777 cm^3
• Polarizability: 36.270493 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.47
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4