N-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]-N-[1-(1,2-oxazol-3-yl)ethyl]-5-phenylbenzamide

• ChemBase ID: 663674
• Molecular Formular: C24H28N4O4S
• Molecular Mass: 468.56852
• Monoisotopic Mass: 468.1831264
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(c2nocc2)C)C)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)C(=O)N(C(c1ccon1)C)C)c1ccccc1
• InChI: InChI=1S/C24H28N4O4S/c1-18(23-9-14-32-25-23)27(3)24(29)21-15-20(19-7-5-4-6-8-19)16-22(17-21)33(30,31)28-12-10-26(2)11-13-28/h4-9,14-18H,10-13H2,1-3H3
• InChIKey: XBTWWJUSWYDJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]-N-[1-(1,2-oxazol-3-yl)ethyl]-5-phenylbenzamide
• IUPAC Traditional name: N-methyl-3-(4-methylpiperazin-1-ylsulfonyl)-N-[1-(1,2-oxazol-3-yl)ethyl]-5-phenylbenzamide
• Synonyms: N-[1-(3-isoxazolyl)ethyl]-N-methyl-5-[(4-methyl-1-piperazinyl)sulfonyl]-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9806561
• LogD (pH = 7.4): 2.543265
• Log P: 2.5582206
• Molar Refractivity: 128.0937 cm^3
• Polarizability: 50.48039 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.68
• LOG S: -3.08
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 5