4-[4-(carbamoylmethyl)phenyl]-2-chlorobenzamide

• ChemBase ID: 411161
• Molecular Formular: C15H13ClN2O2
• Molecular Mass: 288.72892
• Monoisotopic Mass: 288.06655535
• SMILES: c1(c(cc(c2ccc(CC(=O)N)cc2)cc1)Cl)C(=O)N
• Canonical SMILES: NC(=O)Cc1ccc(cc1)c1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C15H13ClN2O2/c16-13-8-11(5-6-12(13)15(18)20)10-3-1-9(2-4-10)7-14(17)19/h1-6,8H,7H2,(H2,17,19)(H2,18,20)
• InChIKey: ACAYLQYZBHYBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(carbamoylmethyl)phenyl]-2-chlorobenzamide
• IUPAC Traditional name: 4-[4-(carbamoylmethyl)phenyl]-2-chlorobenzamide
• Synonyms: 4'-(2-amino-2-oxoethyl)-3-chlorobiphenyl-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.090955
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9059616
• LogD (pH = 7.4): 1.9059626
• Log P: 1.9059619
• Molar Refractivity: 78.2072 cm^3
• Polarizability: 30.86983 Å^3
• Polar Surface Area: 86.18 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: 0.78
• LOG S: -1.97
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 4