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

• ChemBase ID: 697649
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCc1ccccc1)Cc1ncccn1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(Cc1ncccn1)c(=O)n2CCc1ccccc1
• InChI: InChI=1S/C21H18N4O3/c26-20(27)16-7-8-17-18(13-16)25(14-19-22-10-4-11-23-19)21(28)24(17)12-9-15-5-2-1-3-6-15/h1-8,10-11,13H,9,12,14H2,(H,26,27)
• InChIKey: OZIAXYDGKSJDOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9757173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0561743
• LogD (pH = 7.4): 0.3908086
• Log P: 3.5897205
• Molar Refractivity: 103.638 cm^3
• Polarizability: 39.01496 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -4.29
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 6