N-[3-chloro-4-(2,2-dimethylpropanamido)phenyl]-2-acetamido-3-methylbutanamide

• ChemBase ID: 789619
• Molecular Formular: C18H26ClN3O3
• Molecular Mass: 367.87034
• Monoisotopic Mass: 367.16626939
• SMILES: C(=O)(C(NC(=O)C)C(C)C)Nc1cc(c(NC(=O)C(C)(C)C)cc1)Cl
• Canonical SMILES: CC(=O)NC(C(=O)Nc1ccc(c(c1)Cl)NC(=O)C(C)(C)C)C(C)C
• InChI: InChI=1S/C18H26ClN3O3/c1-10(2)15(20-11(3)23)16(24)21-12-7-8-14(13(19)9-12)22-17(25)18(4,5)6/h7-10,15H,1-6H3,(H,20,23)(H,21,24)(H,22,25)
• InChIKey: QOMOTUJCYRUHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-chloro-4-(2,2-dimethylpropanamido)phenyl]-2-acetamido-3-methylbutanamide
• IUPAC Traditional name: N-[3-chloro-4-(2,2-dimethylpropanamido)phenyl]-2-acetamido-3-methylbutanamide
• Synonyms: 2-(acetylamino)-N-{3-chloro-4-[(2,2-dimethylpropanoyl)amino]phenyl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.629899
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2032235
• LogD (pH = 7.4): 3.203201
• Log P: 3.203224
• Molar Refractivity: 100.5842 cm^3
• Polarizability: 37.945904 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.9
• LOG S: -3.51
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6