2-methyl-N-(1,4-oxazepan-6-ylmethyl)-1,3-benzothiazole-6-sulfonamide

• ChemBase ID: 538530
• Molecular Formular: C14H19N3O3S2
• Molecular Mass: 341.44896
• Monoisotopic Mass: 341.08678348
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)C)NCC1CNCCOC1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)S(=O)(=O)NCC1CNCCOC1
• InChI: InChI=1S/C14H19N3O3S2/c1-10-17-13-3-2-12(6-14(13)21-10)22(18,19)16-8-11-7-15-4-5-20-9-11/h2-3,6,11,15-16H,4-5,7-9H2,1H3
• InChIKey: QFMYUFRKIURWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(1,4-oxazepan-6-ylmethyl)-1,3-benzothiazole-6-sulfonamide
• IUPAC Traditional name: 2-methyl-N-(1,4-oxazepan-6-ylmethyl)-1,3-benzothiazole-6-sulfonamide
• Synonyms: 2-methyl-N-(1,4-oxazepan-6-ylmethyl)-1,3-benzothiazole-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.084419
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6443048
• LogD (pH = 7.4): -1.5960041
• Log P: 0.12468118
• Molar Refractivity: 84.9803 cm^3
• Polarizability: 35.22569 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.5
• LOG S: -1.11
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 3