2-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 621312
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N3O3S/c1-12-10-14(19-24-12)15-7-4-5-9-20(15)17(22)11-21-18(23)13-6-2-3-8-16(13)25-21/h2-3,6,8,10,15H,4-5,7,9,11H2,1H3
• InChIKey: CMZBQYWFBOGQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2-benzothiazol-3-one
• Synonyms: 2-{2-[2-(5-methylisoxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932353
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1323743
• LogD (pH = 7.4): 2.1323752
• Log P: 2.1323752
• Molar Refractivity: 94.6748 cm^3
• Polarizability: 36.223072 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -3.62
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 3