2-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 319045
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: n1c(oc2c1ccc(C(=O)N(CC(c1ccccc1)O)C)c2)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1)CC(c1ccccc1)O
• InChI: InChI=1S/C23H26N2O3/c1-25(15-20(26)16-8-4-2-5-9-16)23(27)18-12-13-19-21(14-18)28-22(24-19)17-10-6-3-7-11-17/h2,4-5,8-9,12-14,17,20,26H,3,6-7,10-11,15H2,1H3
• InChIKey: DUSABQRSVOQAIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-N-methyl-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.09256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9485598
• LogD (pH = 7.4): 3.9485629
• Log P: 3.9485629
• Molar Refractivity: 107.8129 cm^3
• Polarizability: 42.63762 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.84
• LOG S: -5.59
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5