6,7-dimethoxy-N-(1,2,3-thiadiazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 691815
• Molecular Formular: C14H16N4O3S
• Molecular Mass: 320.36684
• Monoisotopic Mass: 320.09431139
• SMILES: C(=O)(Nc1snnc1)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Nc1cnns1
• InChI: InChI=1S/C14H16N4O3S/c1-20-11-5-9-3-4-18(8-10(9)6-12(11)21-2)14(19)16-13-7-15-17-22-13/h5-7H,3-4,8H2,1-2H3,(H,16,19)
• InChIKey: HVQWCWIWXKZVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-N-(1,2,3-thiadiazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: 6,7-dimethoxy-N-(1,2,3-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: 6,7-dimethoxy-N-1,2,3-thiadiazol-5-yl-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.472307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5284708
• LogD (pH = 7.4): 1.5250373
• Log P: 1.5285155
• Molar Refractivity: 83.6976 cm^3
• Polarizability: 30.965729 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.48
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 3