N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 455856
• Molecular Formular: C21H27N3O5
• Molecular Mass: 401.45618
• Monoisotopic Mass: 401.19507098
• SMILES: N1(C(=O)c2nocc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1nocc1
• InChI: InChI=1S/C21H27N3O5/c1-27-17-7-6-16(19(12-17)28-2)13-22-20(25)8-5-15-4-3-10-24(14-15)21(26)18-9-11-29-23-18/h6-7,9,11-12,15H,3-5,8,10,13-14H2,1-2H3,(H,22,25)
• InChIKey: MBMASJBLHYLQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(isoxazol-3-ylcarbonyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.794167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6317325
• LogD (pH = 7.4): 1.6317325
• Log P: 1.6317326
• Molar Refractivity: 107.7387 cm^3
• Polarizability: 40.897095 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.34
• LOG S: -3.15
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 8