6-methyl-5-{5-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 685950
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c1(nc(c2nnn(c2)CC2OCCC2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1nnn(c1)CC1CCCO1)CCNC2
• InChI: InChI=1S/C18H21N7O2/c1-11-16(14-4-5-19-7-12(14)8-20-11)17-21-18(27-23-17)15-10-25(24-22-15)9-13-3-2-6-26-13/h8,10,13,19H,2-7,9H2,1H3
• InChIKey: QMXDJHPMFMRBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-{5-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 3-methyl-4-{5-[1-(oxolan-2-ylmethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 6-methyl-5-{5-[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.839615
• LogD (pH = 7.4): -0.27898684
• Log P: 1.2663909
• Molar Refractivity: 131.3221 cm^3
• Polarizability: 38.177273 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.12
• LOG S: -2.28
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4