2-(3-methoxyphenoxymethyl)-N-(1-methylpiperidin-3-yl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 491136
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NC1CN(CCC1)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NC1CCCN(C1)C
• InChI: InChI=1S/C18H23N3O4/c1-21-8-4-5-13(10-21)19-18(22)16-11-25-17(20-16)12-24-15-7-3-6-14(9-15)23-2/h3,6-7,9,11,13H,4-5,8,10,12H2,1-2H3,(H,19,22)
• InChIKey: OEUYOQMRQCLOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.320741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7461256
• LogD (pH = 7.4): 0.92867935
• Log P: 1.34181
• Molar Refractivity: 92.4668 cm^3
• Polarizability: 35.658398 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.5
• LOG S: -2.15
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 6