3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase ID: 340492
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: n1(c(nnc1)CNC(=O)Nc1c(N2C(=O)OCC2)cccc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccccc1N1CCOC1=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H24N6O3/c26-18(20-12-17-23-21-13-25(17)14-6-2-1-3-7-14)22-15-8-4-5-9-16(15)24-10-11-28-19(24)27/h4-5,8-9,13-14H,1-3,6-7,10-12H2,(H2,20,22,26)
• InChIKey: VFRYGLVKDHKIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC Traditional name: 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• Synonyms: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N'-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.241754
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.392182
• LogD (pH = 7.4): 1.3922865
• Log P: 1.3922938
• Molar Refractivity: 105.1494 cm^3
• Polarizability: 38.858955 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.12
• LOG S: -3.81
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5