7-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 430565
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: n12c(nc(cc1=O)CN1CC(COCC1)CO)sc(c2)C
• Canonical SMILES: OCC1COCCN(C1)Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C14H19N3O3S/c1-10-5-17-13(19)4-12(15-14(17)21-10)7-16-2-3-20-9-11(6-16)8-18/h4-5,11,18H,2-3,6-9H2,1H3
• InChIKey: ISFPMXTXCAWHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 7-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 7-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3585615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.76298666
• LogD (pH = 7.4): 0.13495518
• Log P: 0.17508411
• Molar Refractivity: 84.5548 cm^3
• Polarizability: 31.747204 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.21
• LOG S: -2.59
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3