2-cyclohexyl-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 405622
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: n1c(oc2c1ccc(C(=O)NCC(COc1cc(OC)ccc1)O)c2)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1)O
• InChI: InChI=1S/C24H28N2O5/c1-29-19-8-5-9-20(13-19)30-15-18(27)14-25-23(28)17-10-11-21-22(12-17)31-24(26-21)16-6-3-2-4-7-16/h5,8-13,16,18,27H,2-4,6-7,14-15H2,1H3,(H,25,28)
• InChIKey: XTJOMLPFTNDENR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910365
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4867887
• LogD (pH = 7.4): 3.4867918
• Log P: 3.486792
• Molar Refractivity: 115.319 cm^3
• Polarizability: 45.837032 Å^3
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.34
• LOG S: -5.81
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 7