N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-phenyl-1,2-oxazole-5-carboxamide

• ChemBase ID: 437430
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)c1ccccc1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C26H31N3O2/c1-20-9-6-7-11-22(20)14-16-29-15-8-10-21(19-29)18-28(2)26(30)25-17-24(27-31-25)23-12-4-3-5-13-23/h3-7,9,11-13,17,21H,8,10,14-16,18-19H2,1-2H3
• InChIKey: XGEJLBFSWWFBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-phenyl-1,2-oxazole-5-carboxamide
• Synonyms: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-3-phenyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3515171
• LogD (pH = 7.4): 2.835146
• Log P: 4.6443796
• Molar Refractivity: 125.5926 cm^3
• Polarizability: 48.790516 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.25
• LOG S: -5.09
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7