5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 827612
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(Cc1sccc1)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C17H24N4O2S/c1-3-20-6-8-21(9-7-20)12-14-11-16(18-23-14)17(22)19(2)13-15-5-4-10-24-15/h4-5,10-11H,3,6-9,12-13H2,1-2H3
• InChIKey: GFBQVQQGBIXXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-ethylpiperazin-1-yl)methyl]-N-methyl-N-(2-thienylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5535559
• LogD (pH = 7.4): 1.1774691
• Log P: 1.7243139
• Molar Refractivity: 96.7212 cm^3
• Polarizability: 36.3202 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: -1.01
• LOG S: -2.19
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 6