N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine

• ChemBase ID: 501998
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: n12c(nnc1cccc2)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNc1nnc2n1cccc2
• InChI: InChI=1S/C17H18N4O2/c1-22-14-6-4-5-13-9-12(11-23-16(13)14)10-18-17-20-19-15-7-2-3-8-21(15)17/h2-8,12H,9-11H2,1H3,(H,18,20)
• InChIKey: OSOHTYXBQGJODP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-amine
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl][1,2,4]triazolo[4,3-a]pyridin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5851953
• LogD (pH = 7.4): 1.5868927
• Log P: 1.5869143
• Molar Refractivity: 90.7549 cm^3
• Polarizability: 32.89315 Å^3
• Polar Surface Area: 60.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -3.96
• Polar Surface Area: 60.68 Å^2
• Rotatable Bonds: 4