N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 839383
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: c12=NCCn1c(cs2)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1csc2=NCCn12
• InChI: InChI=1S/C16H17N3O2S/c20-15(12-7-11-3-1-2-4-14(11)21-9-12)18-8-13-10-22-16-17-5-6-19(13)16/h1-4,10,12H,5-9H2,(H,18,20)
• InChIKey: RICRZVKUGPWAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.127217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60700655
• LogD (pH = 7.4): 1.145183
• Log P: 1.1591218
• Molar Refractivity: 87.5491 cm^3
• Polarizability: 33.159966 Å^3
• Polar Surface Area: 53.93 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: 1.05
• LOG S: -2.4
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3