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

• ChemBase ID: 743528
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC1N(C)CCCC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCC1CCCCN1C)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-23(14-16-8-4-3-5-9-16)15-18-12-19(22-26-18)20(25)21-13-17-10-6-7-11-24(17)2/h3-5,8-9,12,17H,6-7,10-11,13-15H2,1-2H3,(H,21,25)
• InChIKey: SYDWBGXOPVBTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.19813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6036792
• LogD (pH = 7.4): 1.5342326
• Log P: 2.3126066
• Molar Refractivity: 103.9672 cm^3
• Polarizability: 39.48104 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -2.19
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 7