N-ethyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 330390
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: C(=O)(N(CC1OCCC1)CC)c1cc2scnc2cc1
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)scn2)CC1CCCO1
• InChI: InChI=1S/C15H18N2O2S/c1-2-17(9-12-4-3-7-19-12)15(18)11-5-6-13-14(8-11)20-10-16-13/h5-6,8,10,12H,2-4,7,9H2,1H3
• InChIKey: AFLVEYYAVFKPOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-ethyl-N-(oxolan-2-ylmethyl)-1,3-benzothiazole-6-carboxamide
• Synonyms: N-ethyl-N-(tetrahydrofuran-2-ylmethyl)-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1867878
• LogD (pH = 7.4): 2.1868603
• Log P: 2.1868613
• Molar Refractivity: 79.0038 cm^3
• Polarizability: 31.312664 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.76
• LOG S: -1.97
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4