4-(naphthalen-1-ylmethyl)-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase ID: 653864
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: S1(=O)(=O)N(Cc2c3c(ccc2)cccc3)CCOC1
• Canonical SMILES: O=S1(=O)COCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C14H15NO3S/c16-19(17)11-18-9-8-15(19)10-13-6-3-5-12-4-1-2-7-14(12)13/h1-7H,8-11H2
• InChIKey: VMSUSWODXKPEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-1-ylmethyl)-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC Traditional name: 4-(naphthalen-1-ylmethyl)-1,3λ^6,4-oxathiazinane-3,3-dione
• Synonyms: 4-(1-naphthylmethyl)-1,3,4-oxathiazinane 3,3-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.04257
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5164323
• LogD (pH = 7.4): 1.5164323
• Log P: 1.5164323
• Molar Refractivity: 73.3653 cm^3
• Polarizability: 30.461237 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.01
• LOG S: -2.6
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2