N-ethyl-3-(4-hydroxyphenyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 323373
• Molecular Formular: C21H20N2O2
• Molecular Mass: 332.3957
• Monoisotopic Mass: 332.15247789
• SMILES: C(=O)(N(Cc1ccncc1)CC)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1ccc(cc1)O)Cc1ccncc1
• InChI: InChI=1S/C21H20N2O2/c1-2-23(15-16-10-12-22-13-11-16)21(25)19-5-3-4-18(14-19)17-6-8-20(24)9-7-17/h3-14,24H,2,15H2,1H3
• InChIKey: RCFXUUYEDHYHHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-(4-hydroxyphenyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-ethyl-3-(4-hydroxyphenyl)-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: N-ethyl-4'-hydroxy-N-(pyridin-4-ylmethyl)biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3688872
• LogD (pH = 7.4): 3.4753988
• Log P: 3.478507
• Molar Refractivity: 99.2512 cm^3
• Polarizability: 38.962666 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -2.44
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5