N-[(1-hydroxycyclohexyl)methyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 861312
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c1(nc2c(o1)cc(C(=O)NCC1(O)CCCCC1)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C22H24N2O4/c1-27-17-7-5-6-16(12-17)21-24-18-9-8-15(13-19(18)28-21)20(25)23-14-22(26)10-3-2-4-11-22/h5-9,12-13,26H,2-4,10-11,14H2,1H3,(H,23,25)
• InChIKey: KTEXSJPRWLMZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-hydroxycyclohexyl)methyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-[(1-hydroxycyclohexyl)methyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: N-[(1-hydroxycyclohexyl)methyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.109379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.294217
• LogD (pH = 7.4): 3.2942178
• Log P: 3.294218
• Molar Refractivity: 115.4591 cm^3
• Polarizability: 42.236824 Å^3
• Polar Surface Area: 84.59 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: 4.26
• LOG S: -5.61
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 4