3-(azonan-1-yl)-N-(2,4-dimethylphenyl)-3-oxopropanamide

• ChemBase ID: 702671
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: C(=O)(CC(=O)Nc1c(cc(cc1)C)C)N1CCCCCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N1CCCCCCCC1
• InChI: InChI=1S/C19H28N2O2/c1-15-9-10-17(16(2)13-15)20-18(22)14-19(23)21-11-7-5-3-4-6-8-12-21/h9-10,13H,3-8,11-12,14H2,1-2H3,(H,20,22)
• InChIKey: NHXKZHCIIJSKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azonan-1-yl)-N-(2,4-dimethylphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-(azonan-1-yl)-N-(2,4-dimethylphenyl)-3-oxopropanamide
• Synonyms: 3-azonan-1-yl-N-(2,4-dimethylphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.181287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.954509
• LogD (pH = 7.4): 3.9545083
• Log P: 3.954509
• Molar Refractivity: 94.9081 cm^3
• Polarizability: 35.789597 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.58
• LOG S: -4.56
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3