N-{5-[2-(propan-2-yloxy)phenyl]pyridin-2-yl}acetamide

• ChemBase ID: 361753
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c1(c(c2cnc(NC(=O)C)cc2)cccc1)OC(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cn1)c1ccccc1OC(C)C
• InChI: InChI=1S/C16H18N2O2/c1-11(2)20-15-7-5-4-6-14(15)13-8-9-16(17-10-13)18-12(3)19/h4-11H,1-3H3,(H,17,18,19)
• InChIKey: YAXZIKCQGIQZQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[2-(propan-2-yloxy)phenyl]pyridin-2-yl}acetamide
• IUPAC Traditional name: N-[5-(2-isopropoxyphenyl)pyridin-2-yl]acetamide
• Synonyms: N-[5-(2-isopropoxyphenyl)pyridin-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.148092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8467755
• LogD (pH = 7.4): 2.8506215
• Log P: 2.8506784
• Molar Refractivity: 79.8444 cm^3
• Polarizability: 31.48256 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -3.46
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4