2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)acetamide

• ChemBase ID: 577894
• Molecular Formular: C19H16ClN3O3
• Molecular Mass: 369.80164
• Monoisotopic Mass: 369.08801907
• SMILES: c1(c2c(cc3c(c2)OCO3)Cl)n(CC(=O)Nc2c(C)cccc2)ccn1
• Canonical SMILES: O=C(Nc1ccccc1C)Cn1ccnc1c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H16ClN3O3/c1-12-4-2-3-5-15(12)22-18(24)10-23-7-6-21-19(23)13-8-16-17(9-14(13)20)26-11-25-16/h2-9H,10-11H2,1H3,(H,22,24)
• InChIKey: ARCGOVKNBCTLPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)acetamide
• IUPAC Traditional name: 2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]-N-(2-methylphenyl)acetamide
• Synonyms: 2-[2-(6-chloro-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3186393
• LogD (pH = 7.4): 3.7450588
• Log P: 3.7562068
• Molar Refractivity: 108.9859 cm^3
• Polarizability: 38.00322 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -4.18
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4