3-(5-{spiro[azepane-4,2'-chromene]-1-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase ID: 533226
• Molecular Formular: C22H23NO2S
• Molecular Mass: 365.48852
• Monoisotopic Mass: 365.14494998
• SMILES: O1C2(C=Cc3c1cccc3)CCN(Cc1scc(C#CCO)c1)CCC2
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C22H23NO2S/c24-14-3-5-18-15-20(26-17-18)16-23-12-4-9-22(11-13-23)10-8-19-6-1-2-7-21(19)25-22/h1-2,6-8,10,15,17,24H,4,9,11-14,16H2
• InChIKey: BIEWXULVHWHNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{spiro[azepane-4,2'-chromene]-1-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{spiro[azepane-4,2'-chromene]-1-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol
• Synonyms: 3-[5-(1H-spiro[azepane-4,2'-chromen]-1-ylmethyl)-3-thienyl]prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7745635
• LogD (pH = 7.4): 2.355475
• Log P: 3.9885037
• Molar Refractivity: 105.33 cm^3
• Polarizability: 40.75794 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -3.69
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4