N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazol-4-yl)-N-[(4-methylphenyl)methyl]acetamide

• ChemBase ID: 434808
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)Cc1ccc(cc1)C)Cc1nc[nH]c1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)Cc1c[nH]cn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O3/c1-15-2-4-16(5-3-15)11-24(21(25)9-18-10-22-13-23-18)12-17-6-7-19-20(8-17)27-14-26-19/h2-8,10,13H,9,11-12,14H2,1H3,(H,22,23)
• InChIKey: ZUQSLTPVAORPBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazol-4-yl)-N-[(4-methylphenyl)methyl]acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazol-4-yl)-N-[(4-methylphenyl)methyl]acetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-imidazol-4-yl)-N-(4-methylbenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.998715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3875759
• LogD (pH = 7.4): 3.0675962
• Log P: 3.104385
• Molar Refractivity: 101.5973 cm^3
• Polarizability: 39.12605 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.39
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6