7-methoxy-3-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazol-2-yl]quinolin-2-ol

• ChemBase ID: 791339
• Molecular Formular: C18H13N7O2
• Molecular Mass: 359.34152
• Monoisotopic Mass: 359.11307269
• SMILES: c1(c2c(nc3c(c2)ccc(c3)OC)O)nc2c([nH]1)ccc(n1nnnc1)c2
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)c1[nH]c2c(n1)cc(cc2)n1cnnn1)O
• InChI: InChI=1S/C18H13N7O2/c1-27-12-4-2-10-6-13(18(26)22-15(10)8-12)17-20-14-5-3-11(7-16(14)21-17)25-9-19-23-24-25/h2-9H,1H3,(H,20,21)(H,22,26)
• InChIKey: PXIORQKLJWVKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazol-2-yl]quinolin-2-ol
• IUPAC Traditional name: 7-methoxy-3-[5-(1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazol-2-yl]quinolin-2-ol
• Synonyms: 7-methoxy-3-[5-(1H-tetrazol-1-yl)-1H-benzimidazol-2-yl]quinolin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.01778
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5655854
• LogD (pH = 7.4): 2.6118476
• Log P: 2.612574
• Molar Refractivity: 109.6839 cm^3
• Polarizability: 39.992733 Å^3
• Polar Surface Area: 114.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.14
• LOG S: -5.61
• Polar Surface Area: 114.63 Å^2
• Rotatable Bonds: 3