methyl 2-{2-[(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamido)methyl]-5-methyl-2,3-dihydro-1-benzofuran-7-yl}benzoate

• ChemBase ID: 708788
• Molecular Formular: C25H23N3O4S
• Molecular Mass: 461.53282
• Monoisotopic Mass: 461.14092723
• SMILES: c12nc(cn1ccs2)CC(=O)NCC1Oc2c(c3c(C(=O)OC)cccc3)cc(cc2C1)C
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C25H23N3O4S/c1-15-9-16-11-18(13-26-22(29)12-17-14-28-7-8-33-25(28)27-17)32-23(16)21(10-15)19-5-3-4-6-20(19)24(30)31-2/h3-10,14,18H,11-13H2,1-2H3,(H,26,29)
• InChIKey: YULWBAJMNSXIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamido)methyl]-5-methyl-2,3-dihydro-1-benzofuran-7-yl}benzoate
• IUPAC Traditional name: methyl 2-{2-[(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamido)methyl]-5-methyl-2,3-dihydro-1-benzofuran-7-yl}benzoate
• Synonyms: methyl 2-(2-{[(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.961713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1279335
• LogD (pH = 7.4): 4.141239
• Log P: 4.141412
• Molar Refractivity: 136.9016 cm^3
• Polarizability: 49.05911 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.13
• LOG S: -6.57
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6