N-{4-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-2-methoxyphenyl}acetamide

• ChemBase ID: 448044
• Molecular Formular: C19H16ClN3O4
• Molecular Mass: 385.80104
• Monoisotopic Mass: 385.08293369
• SMILES: c1(c2c(cc3c(c2)OCO3)Cl)n(c2cc(c(NC(=O)C)cc2)OC)ccn1
• Canonical SMILES: COc1cc(ccc1NC(=O)C)n1ccnc1c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H16ClN3O4/c1-11(24)22-15-4-3-12(7-16(15)25-2)23-6-5-21-19(23)13-8-17-18(9-14(13)20)27-10-26-17/h3-9H,10H2,1-2H3,(H,22,24)
• InChIKey: ZVARNYVQRCKOTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-2-methoxyphenyl}acetamide
• IUPAC Traditional name: N-{4-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]-2-methoxyphenyl}acetamide
• Synonyms: N-{4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-2-methoxyphenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.35466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7595637
• LogD (pH = 7.4): 3.062284
• Log P: 3.068498
• Molar Refractivity: 121.0059 cm^3
• Polarizability: 39.438316 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -4.49
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 4