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

• ChemBase ID: 733855
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: c12nc(cn1CCS2)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H17N3O2S/c20-15(12-7-11-3-1-2-4-14(11)21-10-12)17-8-13-9-19-5-6-22-16(19)18-13/h1-4,9,12H,5-8,10H2,(H,17,20)
• InChIKey: DPNYFNKNGWUFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.704014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8457651
• LogD (pH = 7.4): 1.8872675
• Log P: 1.887825
• Molar Refractivity: 85.6449 cm^3
• Polarizability: 33.046005 Å^3
• Polar Surface Area: 56.15 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: 0.8
• LOG S: -2.18
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3