2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 317342
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H17N3O3S/c1-22-14-7-11-3-4-19(9-12(11)8-15(14)23-2)16(21)13-10-20-5-6-24-17(20)18-13/h5-8,10H,3-4,9H2,1-2H3
• InChIKey: IKWALQPOMHOYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.926081
• LogD (pH = 7.4): 1.9261122
• Log P: 1.9261125
• Molar Refractivity: 102.8608 cm^3
• Polarizability: 34.289177 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -3.87
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 3