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

• ChemBase ID: 863253
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c1(nc(on1)CCc1nc2c(s1)cccc2)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCc1nc3c(s1)cccc3)CCNC2
• InChI: InChI=1S/C20H19N5OS/c1-12-19(14-8-9-21-10-13(14)11-22-12)20-24-17(26-25-20)6-7-18-23-15-4-2-3-5-16(15)27-18/h2-5,11,21H,6-10H2,1H3
• InChIKey: UGBGYFPHYUGYCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 4-{5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 5-{5-[2-(1,3-benzothiazol-2-yl)ethyl]-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): 0.028721966
• LogD (pH = 7.4): 1.5893842
• Log P: 3.1362245
• Molar Refractivity: 115.3371 cm^3
• Polarizability: 41.23148 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -2.84
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 4