ethyl 3-({6-phenylimidazo[2,1-b][1,3]thiazol-3-yl}formamido)hexanoate

• ChemBase ID: 441234
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: n12c(C(=O)NC(CC(=O)OCC)CCC)csc1nc(c2)c1ccccc1
• Canonical SMILES: CCCC(NC(=O)c1csc2n1cc(n2)c1ccccc1)CC(=O)OCC
• InChI: InChI=1S/C20H23N3O3S/c1-3-8-15(11-18(24)26-4-2)21-19(25)17-13-27-20-22-16(12-23(17)20)14-9-6-5-7-10-14/h5-7,9-10,12-13,15H,3-4,8,11H2,1-2H3,(H,21,25)
• InChIKey: QLXHBVQCPCUWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-({6-phenylimidazo[2,1-b][1,3]thiazol-3-yl}formamido)hexanoate
• IUPAC Traditional name: ethyl 3-({6-phenylimidazo[2,1-b][1,3]thiazol-3-yl}formamido)hexanoate
• Synonyms: ethyl 3-{[(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]amino}hexanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4203768
• LogD (pH = 7.4): 3.4219875
• Log P: 3.422008
• Molar Refractivity: 115.9747 cm^3
• Polarizability: 41.26335 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.86
• LOG S: -6.4
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5