4-[2-(oxolan-3-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 608499
• Molecular Formular: C14H17NO2S
• Molecular Mass: 263.35528
• Monoisotopic Mass: 263.09799979
• SMILES: N1(C(=O)CSc2c1cccc2)CCC1COCC1
• Canonical SMILES: O=C1CSc2c(N1CCC1COCC1)cccc2
• InChI: InChI=1S/C14H17NO2S/c16-14-10-18-13-4-2-1-3-12(13)15(14)7-5-11-6-8-17-9-11/h1-4,11H,5-10H2
• InChIKey: TVNJOIZTBDDMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(oxolan-3-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 4-[2-(oxolan-3-yl)ethyl]-2H-1,4-benzothiazin-3-one
• Synonyms: 4-[2-(tetrahydrofuran-3-yl)ethyl]-2H-1,4-benzothiazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5150213
• LogD (pH = 7.4): 1.5150213
• Log P: 1.5150213
• Molar Refractivity: 73.6778 cm^3
• Polarizability: 28.538479 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.74
• LOG S: -2.61
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3