3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1-(2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 842017
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCc1ccccc1)Cc1nc(no1)C
• Canonical SMILES: Cc1noc(n1)Cn1c(=O)n(c2c1cc(cc2)C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C20H18N4O4/c1-13-21-18(28-22-13)12-24-17-11-15(19(25)26)7-8-16(17)23(20(24)27)10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,25,26)
• InChIKey: XBTXCKIGCCYIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1-(2-phenylethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1-(2-phenylethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9754133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.014974
• LogD (pH = 7.4): 0.34965003
• Log P: 3.5486374
• Molar Refractivity: 102.0305 cm^3
• Polarizability: 37.725327 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.83
• LOG S: -4.38
• Polar Surface Area: 103.15 Å^2
• Rotatable Bonds: 6