N-[3-(1,3-benzothiazol-2-yl)propyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase ID: 503629
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCCCc1nc2c(s1)cccc2
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H20N2O3S/c1-18(2)11-12(21)10-14(23-18)17(22)19-9-5-8-16-20-13-6-3-4-7-15(13)24-16/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,19,22)
• InChIKey: ABXYAECGQYSDCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzothiazol-2-yl)propyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC Traditional name: N-[3-(1,3-benzothiazol-2-yl)propyl]-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• Synonyms: N-[3-(1,3-benzothiazol-2-yl)propyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.693338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3985415
• LogD (pH = 7.4): 2.3986459
• Log P: 2.3986473
• Molar Refractivity: 93.2576 cm^3
• Polarizability: 36.883842 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.6
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5