6,7-dimethoxy-2-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 592839
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: c1(nc(sc1)CCC)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H22N2O3S/c1-4-5-17-19-14(11-24-17)18(21)20-7-6-12-8-15(22-2)16(23-3)9-13(12)10-20/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: GBDXQGGPGROJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0330675
• LogD (pH = 7.4): 3.0330696
• Log P: 3.0330696
• Molar Refractivity: 94.2834 cm^3
• Polarizability: 35.842342 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.01
• LOG S: -3.44
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5