N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 605288
• Molecular Formular: C21H17N3O2S2
• Molecular Mass: 407.50858
• Monoisotopic Mass: 407.0762188
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)c2scnc2)nc2c(s1)cccc2
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1nc2c(s1)cccc2)CNC(=O)c1cncs1
• InChI: InChI=1S/C21H17N3O2S2/c1-12-6-13-8-14(9-23-20(25)18-10-22-11-27-18)26-19(13)15(7-12)21-24-16-4-2-3-5-17(16)28-21/h2-7,10-11,14H,8-9H2,1H3,(H,23,25)
• InChIKey: HIUWMXVUPDLCEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide
• Synonyms: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.59444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2608347
• LogD (pH = 7.4): 4.260914
• Log P: 4.260917
• Molar Refractivity: 119.7711 cm^3
• Polarizability: 43.35477 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.65
• LOG S: -6.4
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4