3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 749943
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: c1(nc(on1)CC1CS(=O)(=O)CC1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CC1CCS(=O)(=O)C1)CCNC2
• InChI: InChI=1S/C16H20N4O3S/c1-10-15(13-2-4-17-7-12(13)8-18-10)16-19-14(23-20-16)6-11-3-5-24(21,22)9-11/h8,11,17H,2-7,9H2,1H3
• InChIKey: PNAKYACRRLCSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• Synonyms: 5-{5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0731418
• LogD (pH = 7.4): -1.5128189
• Log P: 0.033188663
• Molar Refractivity: 101.5204 cm^3
• Polarizability: 35.517914 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.58
• LOG S: 0.46
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 3