2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazole

• ChemBase ID: 484091
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(n(ccn1)CCCn1cncc1)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(c1nccn1CCCn1cncc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O2/c1-15(11-16-3-4-17-18(12-16)25-14-24-17)19-21-6-10-23(19)8-2-7-22-9-5-20-13-22/h3-6,9-10,12-13,15H,2,7-8,11,14H2,1H3
• InChIKey: VTDHRYLCGACJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazole
• IUPAC Traditional name: 2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-[3-(imidazol-1-yl)propyl]imidazole
• Synonyms: 2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1118507
• LogD (pH = 7.4): 2.3903687
• Log P: 2.6135316
• Molar Refractivity: 94.8204 cm^3
• Polarizability: 36.344055 Å^3
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -3.69
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 7