[1-({[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}amino)cyclopentyl]methanol

• ChemBase ID: 682114
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: c1(c(cc(cc1)OCC=C)OCC=C)CNC1(CO)CCCC1
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CNC1(CO)CCCC1
• InChI: InChI=1S/C19H27NO3/c1-3-11-22-17-8-7-16(18(13-17)23-12-4-2)14-20-19(15-21)9-5-6-10-19/h3-4,7-8,13,20-21H,1-2,5-6,9-12,14-15H2
• InChIKey: VDVXGWTXXMFUGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}amino)cyclopentyl]methanol
• IUPAC Traditional name: [1-({[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}amino)cyclopentyl]methanol
• Synonyms: (1-{[2,4-bis(allyloxy)benzyl]amino}cyclopentyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26203722
• LogD (pH = 7.4): 1.7795651
• Log P: 3.2671204
• Molar Refractivity: 93.1529 cm^3
• Polarizability: 36.556393 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.94
• LOG S: -3.87
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 10