N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-(3-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 455965
• Molecular Formular: C22H31N3O5
• Molecular Mass: 417.49864
• Monoisotopic Mass: 417.22637111
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1noc(c1)COc1cccc(c1)OC)C
• InChI: InChI=1S/C22H31N3O5/c1-24(15-17-7-9-25(10-8-17)11-12-27-2)22(26)21-14-20(30-23-21)16-29-19-6-4-5-18(13-19)28-3/h4-6,13-14,17H,7-12,15-16H2,1-3H3
• InChIKey: KVFQZJGTGMJEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-(3-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-(3-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-5-[(3-methoxyphenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.314567
• LogD (pH = 7.4): 0.35015127
• Log P: 1.7911971
• Molar Refractivity: 114.7289 cm^3
• Polarizability: 43.720562 Å^3
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.6
• LOG S: -2.1
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 8