N-(2-ethylphenyl)-3-[(2,3,5,6-tetramethylphenyl)formamido]propanamide

• ChemBase ID: 745377
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCCC(=O)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCNC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C22H28N2O2/c1-6-18-9-7-8-10-19(18)24-20(25)11-12-23-22(26)21-16(4)14(2)13-15(3)17(21)5/h7-10,13H,6,11-12H2,1-5H3,(H,23,26)(H,24,25)
• InChIKey: QMUJKLJBFBEKMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-3-[(2,3,5,6-tetramethylphenyl)formamido]propanamide
• IUPAC Traditional name: N-(2-ethylphenyl)-3-[(2,3,5,6-tetramethylphenyl)formamido]propanamide
• Synonyms: N-{3-[(2-ethylphenyl)amino]-3-oxopropyl}-2,3,5,6-tetramethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.216296
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.208535
• LogD (pH = 7.4): 5.2085357
• Log P: 5.2085357
• Molar Refractivity: 108.9014 cm^3
• Polarizability: 40.143394 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.62
• LOG S: -4.86
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6