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

• ChemBase ID: 767833
• Molecular Formular: C17H22N4O4S2
• Molecular Mass: 410.51098
• Monoisotopic Mass: 410.1082472
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)CCOCC)CCc2cc1
• Canonical SMILES: CCOCCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C17H22N4O4S2/c1-3-25-9-7-16(22)21-8-6-13-4-5-15(10-14(13)11-21)27(23,24)20-17-19-18-12(2)26-17/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,20)
• InChIKey: MXJBHIDMSAIGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5729685
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.64006895
• LogD (pH = 7.4): 0.0307564
• Log P: 0.6711507
• Molar Refractivity: 104.1603 cm^3
• Polarizability: 39.8921 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -3.29
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 6