8-methoxy-N-(4H-1,2,4-triazol-4-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 639382
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: n1(NC(=O)C2Cc3c(OC2)c(OC)ccc3)cnnc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)Nn1cnnc1
• InChI: InChI=1S/C13H14N4O3/c1-19-11-4-2-3-9-5-10(6-20-12(9)11)13(18)16-17-7-14-15-8-17/h2-4,7-8,10H,5-6H2,1H3,(H,16,18)
• InChIKey: GCLUTVIZAIRSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-(4H-1,2,4-triazol-4-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-(1,2,4-triazol-4-yl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-4H-1,2,4-triazol-4-ylchromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.626274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61992913
• LogD (pH = 7.4): -0.6198932
• Log P: -0.6198904
• Molar Refractivity: 73.8428 cm^3
• Polarizability: 26.957481 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.38
• LOG S: -1.52
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 3