4-[3-(3-chlorophenyl)-3-phenylpropanamido]-N,N-dimethylbutanamide

• ChemBase ID: 835686
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: C(c1cc(Cl)ccc1)(CC(=O)NCCCC(=O)N(C)C)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCCCC(=O)N(C)C
• InChI: InChI=1S/C21H25ClN2O2/c1-24(2)21(26)12-7-13-23-20(25)15-19(16-8-4-3-5-9-16)17-10-6-11-18(22)14-17/h3-6,8-11,14,19H,7,12-13,15H2,1-2H3,(H,23,25)
• InChIKey: HLFAUUJTDBGTDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-chlorophenyl)-3-phenylpropanamido]-N,N-dimethylbutanamide
• IUPAC Traditional name: 4-[3-(3-chlorophenyl)-3-phenylpropanamido]-N,N-dimethylbutanamide
• Synonyms: 4-{[3-(3-chlorophenyl)-3-phenylpropanoyl]amino}-N,N-dimethylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237788
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1412306
• LogD (pH = 7.4): 3.1412308
• Log P: 3.1412308
• Molar Refractivity: 105.2885 cm^3
• Polarizability: 40.77005 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -4.28
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8