N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-3-(1H-pyrazol-4-yl)benzamide

• ChemBase ID: 570256
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: C(=O)(c1cc(c2c[nH]nc2)ccc1)N(CCOc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)c1cccc(c1)c1c[nH]nc1)C
• InChI: InChI=1S/C21H23N3O3/c1-3-26-19-9-4-5-10-20(19)27-12-11-24(2)21(25)17-8-6-7-16(13-17)18-14-22-23-15-18/h4-10,13-15H,3,11-12H2,1-2H3,(H,22,23)
• InChIKey: XZZPLEJVHXSMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-3-(1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-3-(1H-pyrazol-4-yl)benzamide
• Synonyms: N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-3-(1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.547031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.065751
• LogD (pH = 7.4): 3.0658329
• Log P: 3.0658338
• Molar Refractivity: 105.5174 cm^3
• Polarizability: 41.07614 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -4.64
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8