N-{[1-(1,3-benzothiazole-6-carbonyl)-4-hydroxyazepan-4-yl]methyl}methanesulfonamide

• ChemBase ID: 342673
• Molecular Formular: C16H21N3O4S2
• Molecular Mass: 383.48564
• Monoisotopic Mass: 383.09734817
• SMILES: S(=O)(=O)(NCC1(CCN(C(=O)c2cc3scnc3cc2)CCC1)O)C
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)N1CCCC(CC1)(O)CNS(=O)(=O)C
• InChI: InChI=1S/C16H21N3O4S2/c1-25(22,23)18-10-16(21)5-2-7-19(8-6-16)15(20)12-3-4-13-14(9-12)24-11-17-13/h3-4,9,11,18,21H,2,5-8,10H2,1H3
• InChIKey: ZVPATHSHCPNWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1,3-benzothiazole-6-carbonyl)-4-hydroxyazepan-4-yl]methyl}methanesulfonamide
• IUPAC Traditional name: N-{[1-(1,3-benzothiazole-6-carbonyl)-4-hydroxyazepan-4-yl]methyl}methanesulfonamide
• Synonyms: N-{[1-(1,3-benzothiazol-6-ylcarbonyl)-4-hydroxy-4-azepanyl]methyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.957917
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31253016
• LogD (pH = 7.4): -0.31350735
• Log P: -0.31244323
• Molar Refractivity: 95.2536 cm^3
• Polarizability: 38.45671 Å^3
• Polar Surface Area: 99.6 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: -1.01
• LOG S: -2.44
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 3