1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-methylpiperidine

• ChemBase ID: 341008
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(C(=O)N2C(C)CCCC2)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: CC1CCCCN1C(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C19H24N2O3/c1-13-7-6-8-14(2)18(13)23-12-16-11-17(20-24-16)19(22)21-10-5-4-9-15(21)3/h6-8,11,15H,4-5,9-10,12H2,1-3H3
• InChIKey: HSKHYMTYYDPTPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-methylpiperidine
• IUPAC Traditional name: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-methylpiperidine
• Synonyms: 1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8022208
• LogD (pH = 7.4): 3.8022208
• Log P: 3.8022208
• Molar Refractivity: 93.5963 cm^3
• Polarizability: 35.121655 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -4.53
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4