4-{2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}phenol

• ChemBase ID: 741596
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: n1c(noc1CN1C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)O)C1CC1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1ccc(cc1)O)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C23H25N3O4/c1-28-19-11-16-9-10-26(13-21-24-23(25-30-21)15-3-4-15)22(18(16)12-20(19)29-2)14-5-7-17(27)8-6-14/h5-8,11-12,15,22,27H,3-4,9-10,13H2,1-2H3
• InChIKey: DDWALDNAQNEUME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl}phenol
• IUPAC Traditional name: 4-{2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl}phenol
• Synonyms: 4-{2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.480866
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6428373
• LogD (pH = 7.4): 3.9815845
• Log P: 3.991861
• Molar Refractivity: 113.6797 cm^3
• Polarizability: 43.069176 Å^3
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.64
• LOG S: -3.81
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 4