N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(1,2-oxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 755400
• Molecular Formular: C16H15N5O4S2
• Molecular Mass: 405.4514
• Monoisotopic Mass: 405.05654599
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)c3nocc3)CCc2cc1
• Canonical SMILES: Cc1nnc(s1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1nocc1
• InChI: InChI=1S/C16H15N5O4S2/c1-10-17-18-16(26-10)20-27(23,24)13-3-2-11-4-6-21(9-12(11)8-13)15(22)14-5-7-25-19-14/h2-3,5,7-8H,4,6,9H2,1H3,(H,18,20)
• InChIKey: WZBFUPPUGXRAHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(1,2-oxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-(isoxazol-3-ylcarbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5729675
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8249399
• LogD (pH = 7.4): 0.21562691
• Log P: 0.8560217
• Molar Refractivity: 99.9994 cm^3
• Polarizability: 37.30009 Å^3
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.68
• LOG S: -2.88
• Polar Surface Area: 118.29 Å^2
• Rotatable Bonds: 3