N'-(3-ethylphenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]butanediamide

• ChemBase ID: 863445
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(CC(NC(=O)CCC(=O)Nc2cc(ccc2)CC)C)ncccc1C
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C21H27N3O2/c1-4-17-8-5-9-18(14-17)24-21(26)11-10-20(25)23-16(3)13-19-15(2)7-6-12-22-19/h5-9,12,14,16H,4,10-11,13H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: VWDWWVWOJGLUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]succinamide
• Synonyms: N-(3-ethylphenyl)-N'-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.162242
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0365405
• LogD (pH = 7.4): 3.1639085
• Log P: 3.1658242
• Molar Refractivity: 104.2683 cm^3
• Polarizability: 39.689114 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.87
• LOG S: -2.93
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8