2-[3-(propanamidomethyl)phenyl]benzamide

• ChemBase ID: 767010
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: c1(c(c2cc(CNC(=O)CC)ccc2)cccc1)C(=O)N
• Canonical SMILES: CCC(=O)NCc1cccc(c1)c1ccccc1C(=O)N
• InChI: InChI=1S/C17H18N2O2/c1-2-16(20)19-11-12-6-5-7-13(10-12)14-8-3-4-9-15(14)17(18)21/h3-10H,2,11H2,1H3,(H2,18,21)(H,19,20)
• InChIKey: IFEHLHGMYWJLCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propanamidomethyl)phenyl]benzamide
• IUPAC Traditional name: 2-[3-(propanamidomethyl)phenyl]benzamide
• Synonyms: 3'-[(propionylamino)methyl]biphenyl-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.25
• LOG S: -2.33
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.116262
• LogD (pH = 7.4): 2.1162624
• Log P: 2.1162624
• Molar Refractivity: 82.8167 cm^3
• Polarizability: 32.696323 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.950871
• H Acceptors: 2