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

• ChemBase ID: 817733
• Molecular Formular: C17H14F2N2O4
• Molecular Mass: 348.3008664
• Monoisotopic Mass: 348.09216338
• SMILES: n1(c(=O)n(c2c1ccc(c2)C(=O)O)CCO)Cc1c(F)cccc1F
• Canonical SMILES: OCCn1c(=O)n(c2c1cc(cc2)C(=O)O)Cc1c(F)cccc1F
• InChI: InChI=1S/C17H14F2N2O4/c18-12-2-1-3-13(19)11(12)9-21-14-5-4-10(16(23)24)8-15(14)20(6-7-22)17(21)25/h1-5,8,22H,6-7,9H2,(H,23,24)
• InChIKey: HLIHBEHFKYZENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9714274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6758336
• LogD (pH = 7.4): -0.9624625
• Log P: 2.212766
• Molar Refractivity: 84.8205 cm^3
• Polarizability: 31.360897 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -4.19
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 5