2-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 621582
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)Cc2c(C(C1)O)cccc2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C19H19N3O3/c23-8-7-21-12-20-16-9-13(5-6-17(16)21)19(25)22-10-14-3-1-2-4-15(14)18(24)11-22/h1-6,9,12,18,23-24H,7-8,10-11H2
• InChIKey: SYWFTQQGULPVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-[1-(2-hydroxyethyl)-1,3-benzodiazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-{[1-(2-hydroxyethyl)-1H-benzimidazol-5-yl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.017916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87249476
• LogD (pH = 7.4): 0.9355518
• Log P: 0.93643594
• Molar Refractivity: 94.159 cm^3
• Polarizability: 36.697956 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.25
• LOG S: -2.13
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3