6,7-dimethoxy-2-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 409966
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H20N4O3/c1-26-18-9-14-6-7-23(11-16(14)10-19(18)27-2)20(25)15-4-3-5-17(8-15)24-12-21-22-13-24/h3-5,8-10,12-13H,6-7,11H2,1-2H3
• InChIKey: CRHYJAPDWRZRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-[3-(1,2,4-triazol-4-yl)benzoyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5228343
• LogD (pH = 7.4): 1.5229684
• Log P: 1.5229702
• Molar Refractivity: 113.943 cm^3
• Polarizability: 38.789436 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.17
• LOG S: -2.86
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4