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

• ChemBase ID: 579705
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(nc(on1)CCC(=O)c1ccc(cc1)OC)c1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1ccc(cc1)C(=O)CCc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H22N4O3/c1-13-20(17-9-10-22-11-15(17)12-23-13)21-24-19(28-25-21)8-7-18(26)14-3-5-16(27-2)6-4-14/h3-6,12,22H,7-11H2,1-2H3
• InChIKey: GKRHTUFFHCRKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.844081
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.99586976
• LogD (pH = 7.4): 0.5644536
• Log P: 2.1104603
• Molar Refractivity: 116.6917 cm^3
• Polarizability: 40.515476 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: 1.37
• LOG S: -2.12
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6