2-(2-{1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-imidazol-2-yl}phenoxy)ethan-1-ol

• ChemBase ID: 340617
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(n(CC2N(Cc3c(C2)cccc3)C)ccn1)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1nccn1CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C22H25N3O2/c1-24-15-18-7-3-2-6-17(18)14-19(24)16-25-11-10-23-22(25)20-8-4-5-9-21(20)27-13-12-26/h2-11,19,26H,12-16H2,1H3
• InChIKey: VCWYHUUCDRTVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-imidazol-2-yl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-{1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]imidazol-2-yl}phenoxy)ethanol
• Synonyms: 2-(2-{1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-imidazol-2-yl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08400275
• LogD (pH = 7.4): 2.2513056
• Log P: 3.098222
• Molar Refractivity: 117.3781 cm^3
• Polarizability: 41.844364 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -2.68
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6