3,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase ID: 512852
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1nc(sc1)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C19H21N3O3S/c1-12-3-4-15-13(2)17(25-16(15)9-12)18(23)20-10-14-11-26-19(21-14)22-5-7-24-8-6-22/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,23)
• InChIKey: KZBNHROHHCKZLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-2-carboxamide
• Synonyms: 3,6-dimethyl-N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.871672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1917036
• LogD (pH = 7.4): 3.1920562
• Log P: 3.1920607
• Molar Refractivity: 101.1093 cm^3
• Polarizability: 38.758568 Å^3
• Polar Surface Area: 67.6 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: 2.26
• LOG S: -3.84
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4