2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 652284
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C22H24N2O5/c1-27-18-8-2-14-3-9-19(11-15(14)10-18)28-13-21-24-20(12-29-21)22(26)23-16-4-6-17(25)7-5-16/h2-3,8-12,16-17,25H,4-7,13H2,1H3,(H,23,26)/t16-,17-
• InChIKey: BSYOAHOWWHLZTA-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.336297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2596297
• LogD (pH = 7.4): 2.2596252
• Log P: 2.2596297
• Molar Refractivity: 106.3704 cm^3
• Polarizability: 42.218685 Å^3
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.48
• LOG S: -4.63
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 5