1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxybutyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 727644
• Molecular Formular: C19H18F2N2O4
• Molecular Mass: 376.3540264
• Monoisotopic Mass: 376.12346351
• SMILES: n1(c(=O)n(c2c1ccc(c2)C(=O)O)CCCCO)Cc1c(F)cccc1F
• Canonical SMILES: OCCCCn1c2cc(ccc2n(c1=O)Cc1c(F)cccc1F)C(=O)O
• InChI: InChI=1S/C19H18F2N2O4/c20-14-4-3-5-15(21)13(14)11-23-16-7-6-12(18(25)26)10-17(16)22(19(23)27)8-1-2-9-24/h3-7,10,24H,1-2,8-9,11H2,(H,25,26)
• InChIKey: JMGLJHIQBZMMIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxybutyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxybutyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(2,6-difluorobenzyl)-3-(4-hydroxybutyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9718769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2535881
• LogD (pH = 7.4): -0.38488945
• Log P: 2.7900884
• Molar Refractivity: 94.3305 cm^3
• Polarizability: 34.99658 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.0
• LOG S: -4.51
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 7