2-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 823480
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1c(C)onc1C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N3O3S/c1-11-17(12(2)24-19-11)14-7-5-9-20(14)16(22)10-21-18(23)13-6-3-4-8-15(13)25-21/h3-4,6,8,14H,5,7,9-10H2,1-2H3
• InChIKey: DICHOXVJLFTBJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-benzothiazol-3-one
• Synonyms: 2-{2-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.54
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.03

JChem

• Molar Refractivity: 95.1124 cm^3
• Polarizability: 36.145233 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.947199
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5854753
• LogD (pH = 7.4): 1.5855151
• Log P: 1.5855157