2-cyclohexyl-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 409888
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1cc2oc(nc2cc1)C1CCCCC1)C
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C24H26N4O3/c1-27-19-11-8-15(12-20(19)28(2)24(27)30)14-25-22(29)17-9-10-18-21(13-17)31-23(26-18)16-6-4-3-5-7-16/h8-13,16H,3-7,14H2,1-2H3,(H,25,29)
• InChIKey: JOBTYSISPUHAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6173809
• LogD (pH = 7.4): 3.6173842
• Log P: 3.6173842
• Molar Refractivity: 117.1223 cm^3
• Polarizability: 45.445534 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.37
• LOG S: -7.33
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4