N-{4-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)methoxy]phenyl}propanamide

• ChemBase ID: 397068
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: c12nc(cn1CCS2)CNC(=O)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H20N4O3S/c1-2-15(22)19-12-3-5-14(6-4-12)24-11-16(23)18-9-13-10-21-7-8-25-17(21)20-13/h3-6,10H,2,7-9,11H2,1H3,(H,18,23)(H,19,22)
• InChIKey: PHGMRNBXCJRXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)methoxy]phenyl}propanamide
• IUPAC Traditional name: N-{4-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}carbamoyl)methoxy]phenyl}propanamide
• Synonyms: N-(4-{2-[(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.65919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3988878
• LogD (pH = 7.4): 1.4403859
• Log P: 1.4409454
• Molar Refractivity: 97.2229 cm^3
• Polarizability: 36.84047 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.58
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7