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

• ChemBase ID: 521783
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(C1CCN(C1)C)C)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-21-10-9-16(13-21)23(3)19(24)18-11-17(25-20-18)14-22(2)12-15-7-5-4-6-8-15/h4-8,11,16H,9-10,12-14H2,1-3H3
• InChIKey: GSGNRYPBNHEZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3173585
• LogD (pH = 7.4): 0.8159246
• Log P: 1.5743513
• Molar Refractivity: 99.6183 cm^3
• Polarizability: 37.640045 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.13
• LOG S: -3.12
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6