3-{4-[(ethylcarbamoyl)amino]phenyl}-4-methylbenzamide

• ChemBase ID: 529528
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(cc(C(=O)N)ccc1C)c1ccc(NC(=O)NCC)cc1
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1)c1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C17H19N3O2/c1-3-19-17(22)20-14-8-6-12(7-9-14)15-10-13(16(18)21)5-4-11(15)2/h4-10H,3H2,1-2H3,(H2,18,21)(H2,19,20,22)
• InChIKey: OVIZLHZDIBXVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(ethylcarbamoyl)amino]phenyl}-4-methylbenzamide
• IUPAC Traditional name: 3-{4-[(ethylcarbamoyl)amino]phenyl}-4-methylbenzamide
• Synonyms: 4'-{[(ethylamino)carbonyl]amino}-6-methylbiphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.524112
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.469181
• LogD (pH = 7.4): 2.4691815
• Log P: 2.4691818
• Molar Refractivity: 88.4988 cm^3
• Polarizability: 33.72716 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.68
• LOG S: -3.66
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4