2-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 704066
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N4O3S/c23-17(13-22-18(24)15-5-1-2-6-16(15)26-22)20-8-4-10-25-14(11-20)12-21-9-3-7-19-21/h1-3,5-7,9,14H,4,8,10-13H2
• InChIKey: ZJEDNZVRNMFJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,2-benzothiazol-3-one
• Synonyms: 2-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.001389
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8306795
• LogD (pH = 7.4): 0.8308068
• Log P: 0.8308084
• Molar Refractivity: 108.7079 cm^3
• Polarizability: 37.82222 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.42
• LOG S: -3.13
• Polar Surface Area: 69.36 Å^2
• Rotatable Bonds: 4