N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 725606
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: c1(c2c(C(=O)NCCc3cc4c(OCO4)cc3)cccc2)ncc[nH]1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N3O3/c23-19(15-4-2-1-3-14(15)18-20-9-10-21-18)22-8-7-13-5-6-16-17(11-13)25-12-24-16/h1-6,9-11H,7-8,12H2,(H,20,21)(H,22,23)
• InChIKey: JFYHXGQTUFJZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-(1H-imidazol-2-yl)benzamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3557005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0239952
• LogD (pH = 7.4): 2.571243
• Log P: 2.5902302
• Molar Refractivity: 103.224 cm^3
• Polarizability: 35.982193 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -3.23
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5