2-(furan-3-carbonyl)-6-methyl-5-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 538983
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: c1(nc(on1)C1OCCC1)c1c2c(CN(C(=O)c3cocc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CCCO1)CCN(C2)C(=O)c1cocc1
• InChI: InChI=1S/C20H20N4O4/c1-12-17(18-22-19(28-23-18)16-3-2-7-27-16)15-4-6-24(10-14(15)9-21-12)20(25)13-5-8-26-11-13/h5,8-9,11,16H,2-4,6-7,10H2,1H3
• InChIKey: YJOKAOGRSGADIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-3-carbonyl)-6-methyl-5-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 2-(furan-3-carbonyl)-6-methyl-5-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 2-(3-furoyl)-6-methyl-5-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8073436
• LogD (pH = 7.4): 1.830396
• Log P: 1.8306985
• Molar Refractivity: 112.0076 cm^3
• Polarizability: 38.064186 Å^3
• Polar Surface Area: 94.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.44
• LOG S: -2.35
• Polar Surface Area: 94.49 Å^2
• Rotatable Bonds: 3