5-[5-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 566300
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: c1(nc(on1)C1Cc2c(C1)cccc2)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1Cc3c(C1)cccc3)CCNC2
• InChI: InChI=1S/C20H20N4O/c1-12-18(17-6-7-21-10-16(17)11-22-12)19-23-20(25-24-19)15-8-13-4-2-3-5-14(13)9-15/h2-5,11,15,21H,6-10H2,1H3
• InChIKey: UEIFXFHSZWLERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14530793
• LogD (pH = 7.4): 1.7052511
• Log P: 3.252004
• Molar Refractivity: 108.0535 cm^3
• Polarizability: 36.979843 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -2.35
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 2