3-methyl-4-[3-(propan-2-yl)-1,2-oxazol-5-yl]-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one

• ChemBase ID: 322221
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: c12c(C(c3cc(no3)C(C)C)CC(=O)N1)c(ns2)C
• Canonical SMILES: O=C1Nc2snc(c2C(C1)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C13H15N3O2S/c1-6(2)9-5-10(18-15-9)8-4-11(17)14-13-12(8)7(3)16-19-13/h5-6,8H,4H2,1-3H3,(H,14,17)
• InChIKey: LSZWLWDETMWAPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[3-(propan-2-yl)-1,2-oxazol-5-yl]-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(3-isopropyl-1,2-oxazol-5-yl)-3-methyl-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-6-one
• Synonyms: 4-(3-isopropylisoxazol-5-yl)-3-methyl-4,7-dihydroisothiazolo[5,4-b]pyridin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.218619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7854033
• LogD (pH = 7.4): 1.7852743
• Log P: 1.7859066
• Molar Refractivity: 73.7113 cm^3
• Polarizability: 26.974455 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -2.89
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 2