2-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 684964
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN1Cc2c(C(C1)O)cccc2
• Canonical SMILES: OC1CN(Cc2ccc(o2)c2nc3c(n2C)cccc3)Cc2c1cccc2
• InChI: InChI=1S/C22H21N3O2/c1-24-19-9-5-4-8-18(19)23-22(24)21-11-10-16(27-21)13-25-12-15-6-2-3-7-17(15)20(26)14-25/h2-11,20,26H,12-14H2,1H3
• InChIKey: LLMYOYPASCMWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-{[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]methyl}-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2451435
• LogD (pH = 7.4): 2.9019492
• Log P: 3.2749603
• Molar Refractivity: 114.9076 cm^3
• Polarizability: 41.958282 Å^3
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -3.42
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 3