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

• ChemBase ID: 530158
• Molecular Formular: C21H19N5OS
• Molecular Mass: 389.47346
• Monoisotopic Mass: 389.13103125
• SMILES: c1(nc(c2nc(sc2)Cc2ccccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1csc(n1)Cc1ccccc1)CCNC2
• InChI: InChI=1S/C21H19N5OS/c1-13-19(16-7-8-22-10-15(16)11-23-13)20-25-21(27-26-20)17-12-28-18(24-17)9-14-5-3-2-4-6-14/h2-6,11-12,22H,7-10H2,1H3
• InChIKey: XNEBVQYEXGVTQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(2-benzyl-1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 4-[5-(2-benzyl-1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 5-[5-(2-benzyl-1,3-thiazol-4-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): 0.60251075
• LogD (pH = 7.4): 2.1630723
• Log P: 3.7086012
• Molar Refractivity: 130.178 cm^3
• Polarizability: 42.26216 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: 2.6
• LOG S: -3.25
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 4