1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 542806
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(C(c2c(OC)cccc2)CCC1)C(=O)CCn1c(ncc1)C
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)CCn1ccnc1C
• InChI: InChI=1S/C18H23N3O2/c1-14-19-10-13-20(14)12-9-18(22)21-11-5-7-16(21)15-6-3-4-8-17(15)23-2/h3-4,6,8,10,13,16H,5,7,9,11-12H2,1-2H3
• InChIKey: MZETZMREDWMKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• Synonyms: 1-{3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-2-methyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5768186
• LogD (pH = 7.4): 1.3455743
• Log P: 1.5892886
• Molar Refractivity: 89.0368 cm^3
• Polarizability: 34.38422 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.61
• LOG S: -2.86
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5