2-(4-methoxyphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 423910
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C18H22N2O5/c1-23-14-6-8-15(9-7-14)24-11-17-20-16(10-25-17)18(22)19-12-2-4-13(21)5-3-12/h6-10,12-13,21H,2-5,11H2,1H3,(H,19,22)/t12-,13-
• InChIKey: RTNYXPSIZAILNA-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(4-methoxyphenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.336297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2701529
• LogD (pH = 7.4): 1.2701485
• Log P: 1.2701529
• Molar Refractivity: 89.9202 cm^3
• Polarizability: 34.784245 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: 1.35
• LOG S: -3.52
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 5