3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one

• ChemBase ID: 602664
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)C=Cc1c(O2)cccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H27N3O2/c1-16-19(17(2)24-23-16)8-9-21(26)25-14-5-11-22(13-15-25)12-10-18-6-3-4-7-20(18)27-22/h3-4,6-7,10,12H,5,8-9,11,13-15H2,1-2H3,(H,23,24)
• InChIKey: VMDPKQWTULCXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one
• Synonyms: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]spiro[azepane-4,2'-chromene]

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7821465
• LogD (pH = 7.4): 2.78553
• Log P: 2.7855732
• Molar Refractivity: 108.4024 cm^3
• Polarizability: 40.7688 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -3.64
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3