3-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 523532
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(n(CCC(=O)N2CCCC2)ccn1)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(N1CCCC1)CCn1ccnc1C(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H25N3O3/c1-15(12-16-4-5-17-18(13-16)26-14-25-17)20-21-7-11-23(20)10-6-19(24)22-8-2-3-9-22/h4-5,7,11,13,15H,2-3,6,8-10,12,14H2,1H3
• InChIKey: YJLFGZGSHLNCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4396361
• LogD (pH = 7.4): 2.254215
• Log P: 2.407848
• Molar Refractivity: 97.9551 cm^3
• Polarizability: 37.948265 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -3.95
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6