N-[3-(1H-1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 705567
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: C1(C(=O)NCCCn2ncnc2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCCn1cncn1
• InChI: InChI=1S/C15H18N4O2/c20-15(17-6-3-7-19-11-16-10-18-19)13-8-12-4-1-2-5-14(12)21-9-13/h1-2,4-5,10-11,13H,3,6-9H2,(H,17,20)
• InChIKey: ZCUFWZGZWGJRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[3-(1,2,4-triazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[3-(1H-1,2,4-triazol-1-yl)propyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.135804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6981932
• LogD (pH = 7.4): 0.69843507
• Log P: 0.69843817
• Molar Refractivity: 90.2685 cm^3
• Polarizability: 29.910221 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -1.61
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5