N-[(4-acetamidophenyl)methyl]-2-{[2-(pyridin-2-yl)ethyl]amino}acetamide

• ChemBase ID: 836469
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C(=O)(Nc1ccc(CNC(=O)CNCCc2ncccc2)cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)NC(=O)C)CNCCc1ccccn1
• InChI: InChI=1S/C18H22N4O2/c1-14(23)22-17-7-5-15(6-8-17)12-21-18(24)13-19-11-9-16-4-2-3-10-20-16/h2-8,10,19H,9,11-13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: YMCUUOJSQKUAIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-acetamidophenyl)methyl]-2-{[2-(pyridin-2-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-[(4-acetamidophenyl)methyl]-2-{[2-(pyridin-2-yl)ethyl]amino}acetamide
• Synonyms: N-[4-(acetylamino)benzyl]-2-[(2-pyridin-2-ylethyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.287161
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2160068
• LogD (pH = 7.4): -0.4942831
• Log P: 0.48930708
• Molar Refractivity: 93.6054 cm^3
• Polarizability: 35.764442 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.24
• LOG S: -1.79
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8