2-methanesulfonyl-1-{spiro[azepane-4,2'-chromene]-1-yl}ethan-1-one

• ChemBase ID: 689413
• Molecular Formular: C17H21NO4S
• Molecular Mass: 335.41794
• Monoisotopic Mass: 335.11912916
• SMILES: S(=O)(=O)(CC(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1)C
• Canonical SMILES: O=C(N1CCCC2(CC1)C=Cc1c(O2)cccc1)CS(=O)(=O)C
• InChI: InChI=1S/C17H21NO4S/c1-23(20,21)13-16(19)18-11-4-8-17(10-12-18)9-7-14-5-2-3-6-15(14)22-17/h2-3,5-7,9H,4,8,10-13H2,1H3
• InChIKey: YZWCYEUJEIEKCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1-{spiro[azepane-4,2'-chromene]-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methanesulfonyl-1-{spiro[azepane-4,2'-chromene]-1-yl}ethanone
• Synonyms: 1-[(methylsulfonyl)acetyl]spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.551128
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7280889
• LogD (pH = 7.4): 0.69888455
• Log P: 0.7284743
• Molar Refractivity: 89.3758 cm^3
• Polarizability: 35.037273 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.11
• LOG S: -3.65
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2