3-chloro-N-(3-chloro-4-propanamidophenyl)-4-methylbenzamide

• ChemBase ID: 496133
• Molecular Formular: C17H16Cl2N2O2
• Molecular Mass: 351.22714
• Monoisotopic Mass: 350.05888312
• SMILES: C(=O)(Nc1cc(c(NC(=O)CC)cc1)Cl)c1cc(c(cc1)C)Cl
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C17H16Cl2N2O2/c1-3-16(22)21-15-7-6-12(9-14(15)19)20-17(23)11-5-4-10(2)13(18)8-11/h4-9H,3H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: OXZPIZWGAMVILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-chloro-4-propanamidophenyl)-4-methylbenzamide
• IUPAC Traditional name: 3-chloro-N-(3-chloro-4-propanamidophenyl)-4-methylbenzamide
• Synonyms: 3-chloro-N-[3-chloro-4-(propionylamino)phenyl]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.682445
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.7248874
• LogD (pH = 7.4): 4.7248855
• Log P: 4.7248874
• Molar Refractivity: 95.7322 cm^3
• Polarizability: 35.200184 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.68
• LOG S: -4.9
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4