1-(2-methoxyethyl)-2-oxo-3-(4-phenoxybutyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 698814
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: c1(=O)n(c2c(n1CCOC)ccc(c2)C(=O)O)CCCCOc1ccccc1
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)CCCCOc1ccccc1
• InChI: InChI=1S/C21H24N2O5/c1-27-14-12-23-18-10-9-16(20(24)25)15-19(18)22(21(23)26)11-5-6-13-28-17-7-3-2-4-8-17/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,24,25)
• InChIKey: NWYITOAINTYCHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9747336
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5336332
• LogD (pH = 7.4): -0.105994895
• Log P: 3.0673876
• Molar Refractivity: 104.5885 cm^3
• Polarizability: 39.963734 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.91
• LOG S: -5.34
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 10