3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 367439
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(NC(=O)CCN2Cc3c(cc(c(c3)OC)OC)CC2)nccs1
• Canonical SMILES: COc1cc2CN(CCC(=O)Nc3nccs3)CCc2cc1OC
• InChI: InChI=1S/C17H21N3O3S/c1-22-14-9-12-3-6-20(11-13(12)10-15(14)23-2)7-4-16(21)19-17-18-5-8-24-17/h5,8-10H,3-4,6-7,11H2,1-2H3,(H,18,19,21)
• InChIKey: ZYLRITBPWZPFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.770041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4464597
• LogD (pH = 7.4): 1.3262235
• Log P: 2.1315293
• Molar Refractivity: 94.5797 cm^3
• Polarizability: 35.739277 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -3.8
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6