1'-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]

• ChemBase ID: 313682
• Molecular Formular: C25H23ClN2O3
• Molecular Mass: 434.91472
• Monoisotopic Mass: 434.13972029
• SMILES: c1(nc(c(o1)C)CN1CCC2(C=Cc3c2cccc3)CC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCC2(CC1)C=Cc1c2cccc1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C25H23ClN2O3/c1-16-21(27-24(31-16)18-12-22-23(13-20(18)26)30-15-29-22)14-28-10-8-25(9-11-28)7-6-17-4-2-3-5-19(17)25/h2-7,12-13H,8-11,14-15H2,1H3
• InChIKey: IXLWVBMZGGHHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• IUPAC Traditional name: 1'-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]
• Synonyms: 1'-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}spiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0097952
• LogD (pH = 7.4): 3.7813177
• Log P: 4.7313256
• Molar Refractivity: 131.2272 cm^3
• Polarizability: 46.91364 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.78
• LOG S: -4.77
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3