1-cyclohexyl-3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 405992
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)O)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1c(=O)n(c2c1cc(cc2)C(=O)O)C1CCCCC1
• InChI: InChI=1S/C20H25N3O4/c1-2-14-11-16(27-21-14)12-22-18-10-13(19(24)25)8-9-17(18)23(20(22)26)15-6-4-3-5-7-15/h8-10,15-16H,2-7,11-12H2,1H3,(H,24,25)
• InChIKey: VAUJWDFKSOZEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.10224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1739118
• LogD (pH = 7.4): 0.5390776
• Log P: 3.2768703
• Molar Refractivity: 99.4642 cm^3
• Polarizability: 38.187298 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.01
• LOG S: -5.33
• Polar Surface Area: 85.82 Å^2
• Rotatable Bonds: 5