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

• ChemBase ID: 728123
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: c1(CN2CC(CC2)OC)c(ccc(c1)Cl)OCCCn1cncc1
• Canonical SMILES: COC1CCN(C1)Cc1cc(Cl)ccc1OCCCn1cncc1
• InChI: InChI=1S/C18H24ClN3O2/c1-23-17-5-8-22(13-17)12-15-11-16(19)3-4-18(15)24-10-2-7-21-9-6-20-14-21/h3-4,6,9,11,14,17H,2,5,7-8,10,12-13H2,1H3
• InChIKey: ZENVUPGPASKPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1802624
• LogD (pH = 7.4): 1.868897
• Log P: 2.229129
• Molar Refractivity: 96.2847 cm^3
• Polarizability: 37.257217 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.82
• LOG S: -2.3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8