N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-propanamidobenzamide

• ChemBase ID: 465100
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: N(C(=O)c1cc(NC(=O)CC)ccc1)C(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NC(c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C23H23N3O2/c1-3-21(27)25-20-6-4-5-19(15-20)23(28)26-22(18-11-13-24-14-12-18)17-9-7-16(2)8-10-17/h4-15,22H,3H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: CUAUXOXVZQWFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-propanamidobenzamide
• IUPAC Traditional name: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-propanamidobenzamide
• Synonyms: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.784542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.683989
• LogD (pH = 7.4): 3.788708
• Log P: 3.7902706
• Molar Refractivity: 111.3027 cm^3
• Polarizability: 41.770428 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -3.2
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6