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

• ChemBase ID: 612283
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: c1(C2N(C(=O)CN3C(=O)CSc4c3cccc4)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C19H21N3O3S/c1-12-19(13(2)25-20-12)15-7-5-9-21(15)17(23)10-22-14-6-3-4-8-16(14)26-11-18(22)24/h3-4,6,8,15H,5,7,9-11H2,1-2H3
• InChIKey: VDDUZMIDKQZVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.200632
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0971014
• LogD (pH = 7.4): 1.0971414
• Log P: 1.0971419
• Molar Refractivity: 101.0915 cm^3
• Polarizability: 38.186623 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: 2.11
• LOG S: -3.71
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3