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

• ChemBase ID: 864780
• Molecular Formular: C15H15N3O3S
• Molecular Mass: 317.3629
• Monoisotopic Mass: 317.08341236
• SMILES: c12nc(cn1CCS2)CNC(=O)C1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H15N3O3S/c19-14(13-9-20-11-3-1-2-4-12(11)21-13)16-7-10-8-18-5-6-22-15(18)17-10/h1-4,8,13H,5-7,9H2,(H,16,19)
• InChIKey: JNMJAWFDGGVQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3434019
• LogD (pH = 7.4): 1.3848972
• Log P: 1.3854592
• Molar Refractivity: 81.9725 cm^3
• Polarizability: 31.914795 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -2.94
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3