N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 516126
• Molecular Formular: C20H19N3O4S2
• Molecular Mass: 429.51256
• Monoisotopic Mass: 429.0816981
• SMILES: c1(c(nns1)C)C(=O)NCC1Oc2c(c3ccc(S(=O)(=O)C)cc3)cccc2C1
• Canonical SMILES: O=C(c1snnc1C)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H19N3O4S2/c1-12-19(28-23-22-12)20(24)21-11-15-10-14-4-3-5-17(18(14)27-15)13-6-8-16(9-7-13)29(2,25)26/h3-9,15H,10-11H2,1-2H3,(H,21,24)
• InChIKey: ZYQUBMZZWTUXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• Synonyms: 4-methyl-N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.482001
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1313443
• LogD (pH = 7.4): 2.13103
• Log P: 2.1313484
• Molar Refractivity: 111.3785 cm^3
• Polarizability: 43.884014 Å^3
• Polar Surface Area: 98.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.8
• LOG S: -5.38
• Polar Surface Area: 98.25 Å^2
• Rotatable Bonds: 4