4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,4-oxazepan-6-ol

• ChemBase ID: 333873
• Molecular Formular: C11H13N3O3S
• Molecular Mass: 267.30422
• Monoisotopic Mass: 267.06776229
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C11H13N3O3S/c15-8-5-13(1-3-17-7-8)10(16)9-6-14-2-4-18-11(14)12-9/h2,4,6,8,15H,1,3,5,7H2
• InChIKey: FYYRSOZRFDZFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,4-oxazepan-6-ol
• Synonyms: 4-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37177354
• LogD (pH = 7.4): -0.3717424
• Log P: -0.3717419
• Molar Refractivity: 77.0492 cm^3
• Polarizability: 24.761904 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.28
• LOG S: -2.22
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 1