5-{[benzyl(methyl)amino]methyl}-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 667808
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCN1CCCC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCN1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-22(14-16-7-3-2-4-8-16)15-17-13-18(21-25-17)19(24)20-9-12-23-10-5-6-11-23/h2-4,7-8,13H,5-6,9-12,14-15H2,1H3,(H,20,24)
• InChIKey: LAXVMSZOKRYOMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-(2-pyrrolidin-1-ylethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.201564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2121093
• LogD (pH = 7.4): 0.94093484
• Log P: 1.8082709
• Molar Refractivity: 99.696 cm^3
• Polarizability: 37.6401 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -2.26
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 8