5-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 539348
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(nc(on1)CN1CCCCCCC1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CN1CCCCCCC1)CCNC2
• InChI: InChI=1S/C19H27N5O/c1-14-18(16-7-8-20-11-15(16)12-21-14)19-22-17(25-23-19)13-24-9-5-3-2-4-6-10-24/h12,20H,2-11,13H2,1H3
• InChIKey: XZTIBUONCLPANP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3060696
• LogD (pH = 7.4): 0.041167744
• Log P: 2.4060068
• Molar Refractivity: 110.2911 cm^3
• Polarizability: 38.353596 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.99
• LOG S: -2.38
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3