2-cyclopropyl-1-{5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one

• ChemBase ID: 337632
• Molecular Formular: C22H21FN4O2
• Molecular Mass: 392.4261432
• Monoisotopic Mass: 392.16485415
• SMILES: c1(nc(on1)c1ccc(cc1)F)c1c2c(CN(C(=O)CC3CC3)CC2)cnc1C
• Canonical SMILES: Fc1ccc(cc1)c1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)CC1CC1
• InChI: InChI=1S/C22H21FN4O2/c1-13-20(21-25-22(29-26-21)15-4-6-17(23)7-5-15)18-8-9-27(12-16(18)11-24-13)19(28)10-14-2-3-14/h4-7,11,14H,2-3,8-10,12H2,1H3
• InChIKey: KJWBASFYJLANFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1-{5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}ethan-1-one
• IUPAC Traditional name: 2-cyclopropyl-1-{5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl}ethanone
• Synonyms: 2-(cyclopropylacetyl)-5-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -3.85

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4745526
• LogD (pH = 7.4): 3.4975986
• Log P: 3.497901
• Molar Refractivity: 127.9356 cm^3
• Polarizability: 41.00495 Å^3
• Polar Surface Area: 72.12 Å^2