benzyl({[3-(3-ethyl-4-methylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine

• ChemBase ID: 732549
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(C(=O)N2CC(N(CC2)C)CC)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CCC1CN(CCN1C)C(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-4-17-14-24(11-10-23(17)3)20(25)19-12-18(26-21-19)15-22(2)13-16-8-6-5-7-9-16/h5-9,12,17H,4,10-11,13-15H2,1-3H3
• InChIKey: RRPVBLSVOBVGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[3-(3-ethyl-4-methylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine
• IUPAC Traditional name: benzyl({[3-(3-ethyl-4-methylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl})methylamine
• Synonyms: N-benzyl-1-{3-[(3-ethyl-4-methylpiperazin-1-yl)carbonyl]isoxazol-5-yl}-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7608388
• LogD (pH = 7.4): 2.055689
• Log P: 2.393722
• Molar Refractivity: 104.0255 cm^3
• Polarizability: 39.480984 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: 0.86
• LOG S: -2.53
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6