1-(4-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)propan-1-one

• ChemBase ID: 856184
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(nc(on1)COc1ccc(C(=O)CC)cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H22N4O3/c1-3-18(26)14-4-6-16(7-5-14)27-12-19-24-21(25-28-19)20-13(2)23-11-15-10-22-9-8-17(15)20/h4-7,11,22H,3,8-10,12H2,1-2H3
• InChIKey: FSEFQIHOBUNIMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)propan-1-one
• IUPAC Traditional name: 1-(4-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)propan-1-one
• Synonyms: 1-(4-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.853666
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.61776936
• LogD (pH = 7.4): 0.9427392
• Log P: 2.4883735
• Molar Refractivity: 116.5099 cm^3
• Polarizability: 40.513496 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.8
• LOG S: -2.49
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6