1-(2-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}ethyl)-1H-imidazole

• ChemBase ID: 313885
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N1(Cc2ccc(cc2)OCCn2cncc2)CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1ccc(cc1)OCCn1ccnc1
• InChI: InChI=1S/C17H23N3O2/c1-21-17-6-8-20(13-17)12-15-2-4-16(5-3-15)22-11-10-19-9-7-18-14-19/h2-5,7,9,14,17H,6,8,10-13H2,1H3
• InChIKey: QDOSVOFIQHBDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}ethyl)-1H-imidazole
• IUPAC Traditional name: 1-(2-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}ethyl)imidazole
• Synonyms: 1-(2-{4-[(3-methoxypyrrolidin-1-yl)methyl]phenoxy}ethyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8881315
• LogD (pH = 7.4): 0.3164626
• Log P: 1.5651246
• Molar Refractivity: 86.6145 cm^3
• Polarizability: 33.549732 Å^3
• Polar Surface Area: 39.52 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: 0.8
• LOG S: -1.07
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 7