1-[2-(4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]-1H-imidazole

• ChemBase ID: 495924
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(Cc2ccc(cc2)OCCn2cncc2)[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1ccc(cc1)OCCn1ccnc1
• InChI: InChI=1S/C18H25N3O2/c1-22-14-17-3-2-9-21(17)13-16-4-6-18(7-5-16)23-12-11-20-10-8-19-15-20/h4-8,10,15,17H,2-3,9,11-14H2,1H3/t17-/m0/s1
• InChIKey: CMULKULRTJMKOG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.615772
• LogD (pH = 7.4): 0.4707872
• Log P: 2.0824873
• Molar Refractivity: 91.2591 cm^3
• Polarizability: 35.391846 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: 1.33
• LOG S: -1.63
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8