N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}oxane-2-carboxamide

• ChemBase ID: 570457
• Molecular Formular: C12H17N3O2S
• Molecular Mass: 267.34728
• Monoisotopic Mass: 267.1041478
• SMILES: c12nc(cn1CCS2)CNC(=O)C1OCCCC1
• Canonical SMILES: O=C(C1CCCCO1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C12H17N3O2S/c16-11(10-3-1-2-5-17-10)13-7-9-8-15-4-6-18-12(15)14-9/h8,10H,1-7H2,(H,13,16)
• InChIKey: CGXFEZCSHFPKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}oxane-2-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}oxane-2-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.957392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83193916
• LogD (pH = 7.4): 0.8734381
• Log P: 0.87399644
• Molar Refractivity: 70.1116 cm^3
• Polarizability: 27.18148 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.89
• LOG S: -1.7
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3