2-{3-[3-(dimethylamino)propoxy]phenyl}-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 729801
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1cc(OCCCN(C)C)ccc1
• Canonical SMILES: CN(CCCOc1cccc(c1)c1nc2c([nH]1)cc(cc2)C(=O)O)C
• InChI: InChI=1S/C19H21N3O3/c1-22(2)9-4-10-25-15-6-3-5-13(11-15)18-20-16-8-7-14(19(23)24)12-17(16)21-18/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: QUYSSCJYUYTYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(dimethylamino)propoxy]phenyl}-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-{3-[3-(dimethylamino)propoxy]phenyl}-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-{3-[3-(dimethylamino)propoxy]phenyl}-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9773998
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.060736023
• LogD (pH = 7.4): 0.12271917
• Log P: 0.122323655
• Molar Refractivity: 106.674 cm^3
• Polarizability: 38.661415 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.92
• LOG S: -3.32
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7