N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase ID: 847512
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: c12nc(cn1ccs2)C(NC(=O)c1cc2c(OCCC2)cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C17H17N3O2S/c1-11(14-10-20-6-8-23-17(20)19-14)18-16(21)13-4-5-15-12(9-13)3-2-7-22-15/h4-6,8-11H,2-3,7H2,1H3,(H,18,21)
• InChIKey: BHGIYLWDRHBLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• Synonyms: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)chromane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.016257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5604393
• LogD (pH = 7.4): 2.5689526
• Log P: 2.5690622
• Molar Refractivity: 100.4456 cm^3
• Polarizability: 33.497246 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -3.9
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3