N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1,3-oxazole-5-carboxamide

• ChemBase ID: 745898
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(C(=O)NCC2CN(C/C(=C/c3ccccc3)/C)CC2)ocnc1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(C1)CNC(=O)c1cnco1
• InChI: InChI=1S/C19H23N3O2/c1-15(9-16-5-3-2-4-6-16)12-22-8-7-17(13-22)10-21-19(23)18-11-20-14-24-18/h2-6,9,11,14,17H,7-8,10,12-13H2,1H3,(H,21,23)/b15-9+
• InChIKey: LAIJAYJDDSZZNM-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• Synonyms: N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.487906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4806366
• LogD (pH = 7.4): 0.21264704
• Log P: 1.5715997
• Molar Refractivity: 95.4025 cm^3
• Polarizability: 35.944805 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.2
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6