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

• ChemBase ID: 781121
• Molecular Formular: C24H25NO2
• Molecular Mass: 359.4608
• Monoisotopic Mass: 359.18852905
• SMILES: O1C2(C=Cc3c1cccc3)CCN(Cc1ccc(C#CCO)cc1)CCC2
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C24H25NO2/c26-18-3-5-20-8-10-21(11-9-20)19-25-16-4-13-24(15-17-25)14-12-22-6-1-2-7-23(22)27-24/h1-2,6-12,14,26H,4,13,15-19H2
• InChIKey: WVIHVYHUCMYTCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.117995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80919135
• LogD (pH = 7.4): 2.3302505
• Log P: 4.0756226
• Molar Refractivity: 108.4401 cm^3
• Polarizability: 42.142403 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: 3.68
• LOG S: -3.95
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4