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

• ChemBase ID: 760709
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c1(nc(c2c[nH]c(=O)cc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc(=O)[nH]c1)CCNC2
• InChI: InChI=1S/C16H15N5O2/c1-9-14(12-4-5-17-6-11(12)8-18-9)15-20-16(23-21-15)10-2-3-13(22)19-7-10/h2-3,7-8,17H,4-6H2,1H3,(H,19,22)
• InChIKey: RBYCMVIBQCEOCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one
• Synonyms: 5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.10828
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1230626
• LogD (pH = 7.4): -0.56277484
• Log P: 0.9832106
• Molar Refractivity: 96.9189 cm^3
• Polarizability: 32.11751 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.6
• LOG S: -2.25
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2