2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenol

• ChemBase ID: 665861
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c1(nc(on1)c1c(O)cccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccccc1O)CCNC2
• InChI: InChI=1S/C17H16N4O2/c1-10-15(12-6-7-18-8-11(12)9-19-10)16-20-17(23-21-16)13-4-2-3-5-14(13)22/h2-5,9,18,22H,6-8H2,1H3
• InChIKey: DWLSOXTXMGLRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
• IUPAC Traditional name: 2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
• Synonyms: 2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.186932
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.62815475
• LogD (pH = 7.4): 0.91539437
• Log P: 1.451002
• Molar Refractivity: 108.1599 cm^3
• Polarizability: 33.71253 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.03
• LOG S: -0.74
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 2