N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 853329
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1oc(cc1CNC(=O)c1c(C2CNCC2)cccc1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1ccccc1C1CNCC1)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)9-16-10-15(22-24-16)12-21-19(23)18-6-4-3-5-17(18)14-7-8-20-11-14/h3-6,10,13-14,20H,7-9,11-12H2,1-2H3,(H,21,23)
• InChIKey: BDNSJGOMLJIUTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[(5-isobutyl-3-isoxazolyl)methyl]-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.888219
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8245166
• LogD (pH = 7.4): -0.46052206
• Log P: 2.4101741
• Molar Refractivity: 95.1318 cm^3
• Polarizability: 35.948025 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.41
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 6