N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase ID: 404640
• Molecular Formular: C24H26N4O3S
• Molecular Mass: 450.55324
• Monoisotopic Mass: 450.17256171
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(sc1)C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1csc(n1)C
• InChI: InChI=1S/C24H26N4O3S/c1-17-27-19(16-32-17)14-26-23(29)13-22-24(30)25-10-11-28(22)15-18-6-5-9-21(12-18)31-20-7-3-2-4-8-20/h2-9,12,16,22H,10-11,13-15H2,1H3,(H,25,30)(H,26,29)
• InChIKey: RJZKZMCTWDPJTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.372559
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.428984
• LogD (pH = 7.4): 2.0515518
• Log P: 2.0696099
• Molar Refractivity: 122.6637 cm^3
• Polarizability: 47.734722 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.76
• LOG S: -3.9
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8