2-{2-[2-(furan-2-yl)azepan-1-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 421424
• Molecular Formular: C19H20N2O3S
• Molecular Mass: 356.4387
• Monoisotopic Mass: 356.11946351
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C19H20N2O3S/c22-18(13-21-19(23)14-7-3-4-10-17(14)25-21)20-11-5-1-2-8-15(20)16-9-6-12-24-16/h3-4,6-7,9-10,12,15H,1-2,5,8,11,13H2
• InChIKey: CQGPUJAJOOQFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(furan-2-yl)azepan-1-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-{2-[2-(furan-2-yl)azepan-1-yl]-2-oxoethyl}-1,2-benzothiazol-3-one
• Synonyms: 2-{2-[2-(2-furyl)azepan-1-yl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.928405
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8394227
• LogD (pH = 7.4): 2.8394227
• Log P: 2.8394227
• Molar Refractivity: 95.5221 cm^3
• Polarizability: 37.15542 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -4.82
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 3