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

• ChemBase ID: 754088
• Molecular Formular: C18H17N7O
• Molecular Mass: 347.37388
• Monoisotopic Mass: 347.1494582
• SMILES: c1(nc(Cn2nc3c(n2)cccc3)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)Cn1nc3c(n1)cccc3)CCNC2
• InChI: InChI=1S/C18H17N7O/c1-11-17(13-6-7-19-8-12(13)9-20-11)18-21-16(26-24-18)10-25-22-14-4-2-3-5-15(14)23-25/h2-5,9,19H,6-8,10H2,1H3
• InChIKey: JPFLPFTXLLWXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(2H-1,2,3-benzotriazol-2-ylmethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 4-[5-(1,2,3-benzotriazol-2-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 5-[5-(2H-1,2,3-benzotriazol-2-ylmethyl)-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): -0.94129795
• LogD (pH = 7.4): 0.6189104
• Log P: 2.1651375
• Molar Refractivity: 118.5552 cm^3
• Polarizability: 37.61515 Å^3
• Polar Surface Area: 94.55 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: 1.02
• LOG S: -1.6
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 3