N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 858128
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: c12nc(cn1ccs2)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C17H17N3O3S/c1-22-14-4-2-3-11-7-12(10-23-15(11)14)16(21)18-8-13-9-20-5-6-24-17(20)19-13/h2-6,9,12H,7-8,10H2,1H3,(H,18,21)
• InChIKey: LWIAVWWYOBCTHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-8-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.50173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5537324
• LogD (pH = 7.4): 1.5635686
• Log P: 1.5636958
• Molar Refractivity: 101.2446 cm^3
• Polarizability: 34.490925 Å^3
• Polar Surface Area: 64.86 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: 2.61
• LOG S: -3.93
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4