N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 526750
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: c12nc(cn1CCS2)CNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H19N3O3S/c1-22-14-3-2-11-6-12(10-23-15(11)7-14)16(21)18-8-13-9-20-4-5-24-17(20)19-13/h2-3,7,9,12H,4-6,8,10H2,1H3,(H,18,21)
• InChIKey: UBDIGUUKRVMOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5727215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6880938
• LogD (pH = 7.4): 1.7295961
• Log P: 1.7301537
• Molar Refractivity: 92.1081 cm^3
• Polarizability: 35.579956 Å^3
• Polar Surface Area: 65.38 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: 0.6
• LOG S: -2.23
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4