3-(4-hydroxybutyl)-1-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 733051
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: c1(=O)n(c2c(n1CCCCO)cc(C(=O)O)cc2)CCC(C)C
• Canonical SMILES: OCCCCn1c(=O)n(c2c1cc(cc2)C(=O)O)CCC(C)C
• InChI: InChI=1S/C17H24N2O4/c1-12(2)7-9-19-14-6-5-13(16(21)22)11-15(14)18(17(19)23)8-3-4-10-20/h5-6,11-12,20H,3-4,7-10H2,1-2H3,(H,21,22)
• InChIKey: LLIPLCDLKCCVGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxybutyl)-1-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 3-(4-hydroxybutyl)-1-(3-methylbutyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 3-(4-hydroxybutyl)-1-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9776268
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.860156
• LogD (pH = 7.4): -0.7806323
• Log P: 2.3911295
• Molar Refractivity: 87.7073 cm^3
• Polarizability: 33.308697 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -4.04
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 8