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

• ChemBase ID: 591648
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C22H30N4O2/c1-3-25-11-13-26(14-12-25)16-18-15-20(23-28-18)22(27)24(2)21-10-6-8-17-7-4-5-9-19(17)21/h4-5,7,9,15,21H,3,6,8,10-14,16H2,1-2H3
• InChIKey: UOKOQSXWCYWZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5223794
• LogD (pH = 7.4): 2.253399
• Log P: 2.8002255
• Molar Refractivity: 112.0131 cm^3
• Polarizability: 42.35701 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.33
• LOG S: -3.58
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5