N,N-diethyl-1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-3-carboxamide

• ChemBase ID: 387379
• Molecular Formular: C22H29N3O5
• Molecular Mass: 415.48276
• Monoisotopic Mass: 415.21072104
• SMILES: c1(C(=O)N2CC(C(=O)N(CC)CC)CCC2)noc(c1)COc1c(OC)cccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1noc(c1)COc1ccccc1OC)CC
• InChI: InChI=1S/C22H29N3O5/c1-4-24(5-2)21(26)16-9-8-12-25(14-16)22(27)18-13-17(30-23-18)15-29-20-11-7-6-10-19(20)28-3/h6-7,10-11,13,16H,4-5,8-9,12,14-15H2,1-3H3
• InChIKey: JPECNICWKSZCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-3-carboxamide
• Synonyms: N,N-diethyl-1-({5-[(2-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9338089
• LogD (pH = 7.4): 1.9338092
• Log P: 1.9338092
• Molar Refractivity: 112.757 cm^3
• Polarizability: 42.73079 Å^3
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.04
• LOG S: -2.93
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 5