1-[(2,6-difluorophenyl)methyl]-3-[3-(dimethylamino)propyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 732508
• Molecular Formular: C20H21F2N3O3
• Molecular Mass: 389.3958464
• Monoisotopic Mass: 389.15509799
• SMILES: n1(c(=O)n(c2c1ccc(c2)C(=O)O)CCCN(C)C)Cc1c(F)cccc1F
• Canonical SMILES: CN(CCCn1c2cc(ccc2n(c1=O)Cc1c(F)cccc1F)C(=O)O)C
• InChI: InChI=1S/C20H21F2N3O3/c1-23(2)9-4-10-24-18-11-13(19(26)27)7-8-17(18)25(20(24)28)12-14-15(21)5-3-6-16(14)22/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,26,27)
• InChIKey: GJEGZZOCJBPRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-3-[3-(dimethylamino)propyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-3-[3-(dimethylamino)propyl]-2-oxo-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(2,6-difluorobenzyl)-3-[3-(dimethylamino)propyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9718602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2442293
• LogD (pH = 7.4): 0.2369052
• Log P: 0.25088763
• Molar Refractivity: 101.4127 cm^3
• Polarizability: 37.670654 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.49
• Polar Surface Area: 67.47 Å^2
• Rotatable Bonds: 7