N-[(2,3-difluoro-4-methylphenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 864713
• Molecular Formular: C18H21F2N3O3
• Molecular Mass: 365.3744464
• Monoisotopic Mass: 365.15509799
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCc1c(c(c(cc1)C)F)F
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1ccc(c(c1F)F)C
• InChI: InChI=1S/C18H21F2N3O3/c1-11-4-5-12(17(20)16(11)19)8-21-18(25)15-7-14(26-22-15)10-23-6-2-3-13(24)9-23/h4-5,7,13,24H,2-3,6,8-10H2,1H3,(H,21,25)
• InChIKey: PYEREVMJPPIEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluoro-4-methylphenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(2,3-difluoro-4-methylphenyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(2,3-difluoro-4-methylbenzyl)-5-[(3-hydroxy-1-piperidinyl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.098567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49446055
• LogD (pH = 7.4): 1.8256319
• Log P: 1.9581167
• Molar Refractivity: 93.1134 cm^3
• Polarizability: 34.305435 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.1
• LOG S: -3.66
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5