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

• ChemBase ID: 481613
• Molecular Formular: C17H20N4O4S2
• Molecular Mass: 408.4951
• Monoisotopic Mass: 408.09259714
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)C3COCC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C)C1COCC1
• InChI: InChI=1S/C17H20N4O4S2/c1-11-18-19-17(26-11)20-27(23,24)15-3-2-12-4-6-21(9-14(12)8-15)16(22)13-5-7-25-10-13/h2-3,8,13H,4-7,9-10H2,1H3,(H,19,20)
• InChIKey: ZWVRCTYJKAOFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5729685
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.35271436
• LogD (pH = 7.4): -0.25659817
• Log P: 0.38379613
• Molar Refractivity: 102.2546 cm^3
• Polarizability: 39.182674 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.52
• LOG S: -2.62
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 3