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

• ChemBase ID: 551069
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(nnc([nH]1)C)C(NC(=O)C1Oc2c(CC1)cccc2)C
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)NC(c1nnc([nH]1)C)C
• InChI: InChI=1S/C15H18N4O2/c1-9(14-17-10(2)18-19-14)16-15(20)13-8-7-11-5-3-4-6-12(11)21-13/h3-6,9,13H,7-8H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: DNCMKXSGWOSRFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.252111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.816582
• LogD (pH = 7.4): 0.81670684
• Log P: 0.8172516
• Molar Refractivity: 79.0258 cm^3
• Polarizability: 29.841301 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -3.32
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3