5-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 817460
• Molecular Formular: C18H15N5OS
• Molecular Mass: 349.4096
• Monoisotopic Mass: 349.09973113
• SMILES: c1(nc(on1)c1cc2scnc2cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc3c(c1)scn3)CCNC2
• InChI: InChI=1S/C18H15N5OS/c1-10-16(13-4-5-19-7-12(13)8-20-10)17-22-18(24-23-17)11-2-3-14-15(6-11)25-9-21-14/h2-3,6,8-9,19H,4-5,7H2,1H3
• InChIKey: UPSAWHABBQOCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 5-[5-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32000217
• LogD (pH = 7.4): 1.2403038
• Log P: 2.7864175
• Molar Refractivity: 117.2497 cm^3
• Polarizability: 38.405716 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -2.34
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 2