2-oxo-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 368172
• Molecular Formular: C22H19N3O3
• Molecular Mass: 373.40456
• Monoisotopic Mass: 373.14264148
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(Cc1ccccn1)c(=O)n2CCc1ccccc1
• InChI: InChI=1S/C22H19N3O3/c26-21(27)17-9-10-19-20(14-17)25(15-18-8-4-5-12-23-18)22(28)24(19)13-11-16-6-2-1-3-7-16/h1-10,12,14H,11,13,15H2,(H,26,27)
• InChIKey: OYJQWQBCAJAQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-oxo-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-oxo-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7419565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9569333
• LogD (pH = 7.4): 0.3284935
• Log P: 2.8466225
• Molar Refractivity: 104.7839 cm^3
• Polarizability: 39.893055 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.71
• LOG S: -3.79
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 6