1-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 726565
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: N1(C(=O)Cc2nc(sc2)C)C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C18H22N2O3S/c1-11-15-9-17(23-4)16(22-3)7-13(15)5-6-20(11)18(21)8-14-10-24-12(2)19-14/h7,9-11H,5-6,8H2,1-4H3
• InChIKey: QGKRQEXFKVHMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 6,7-dimethoxy-1-methyl-2-[(2-methyl-1,3-thiazol-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2833483
• LogD (pH = 7.4): 2.2846885
• Log P: 2.2847056
• Molar Refractivity: 93.5257 cm^3
• Polarizability: 36.03731 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.46
• LOG S: -3.83
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4