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

• ChemBase ID: 362756
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1(cncc1)CC(NC(=O)Cc1cc2c(OCO2)cc1)C(C)(C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N3O3/c1-18(2,3)16(10-21-7-6-19-11-21)20-17(22)9-13-4-5-14-15(8-13)24-12-23-14/h4-8,11,16H,9-10,12H2,1-3H3,(H,20,22)
• InChIKey: PRWWJLJTONRPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.089557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.708512
• LogD (pH = 7.4): 2.172883
• Log P: 2.239959
• Molar Refractivity: 89.6044 cm^3
• Polarizability: 35.14679 Å^3
• Polar Surface Area: 65.38 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: 1.86
• LOG S: -3.19
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6