N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 762195
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(noc(c1)CCC)C(=O)NC(CN1CCCC1)c1ccccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C19H25N3O2/c1-2-8-16-13-17(21-24-16)19(23)20-18(14-22-11-6-7-12-22)15-9-4-3-5-10-15/h3-5,9-10,13,18H,2,6-8,11-12,14H2,1H3,(H,20,23)
• InChIKey: FMVOOKIYLHPSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[1-phenyl-2-(1-pyrrolidinyl)ethyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.490202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.635706
• LogD (pH = 7.4): 2.4063373
• Log P: 3.1732924
• Molar Refractivity: 95.2207 cm^3
• Polarizability: 36.037243 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.71
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7