8-methoxy-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 412444
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1c(n[nH]c1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)c1ccccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-26-16-9-5-8-14-10-15(12-27-18(14)16)20(25)21-11-17-22-19(24-23-17)13-6-3-2-4-7-13/h2-9,15H,10-12H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: JYRCQZPSWSZDEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.05122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7962034
• LogD (pH = 7.4): 2.712601
• Log P: 2.7973962
• Molar Refractivity: 111.912 cm^3
• Polarizability: 39.002735 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.39
• LOG S: -3.9
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5