N-(3-{[({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase ID: 375914
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C19H22N4O3S/c1-4-17(24)21-14-6-5-7-16(8-14)26-11-18(25)20-9-15-10-23-12(2)13(3)27-19(23)22-15/h5-8,10H,4,9,11H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: YPJIYTIRGRBAOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC Traditional name: N-(3-{[({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)carbamoyl]methoxy}phenyl)propanamide
• Synonyms: N-[3-(2-{[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.812219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0746584
• LogD (pH = 7.4): 2.1193075
• Log P: 2.1199095
• Molar Refractivity: 116.5654 cm^3
• Polarizability: 39.260662 Å^3
• Polar Surface Area: 84.73 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: 2.18
• LOG S: -3.88
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7