6-{[(9H-fluoren-9-yl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase ID: 550607
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C1(c2c(c3c1cccc3)cccc2)NCC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCCOC1)CNC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H22N2O2/c22-19(11-20-9-10-23-13-19)12-21-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18,20-22H,9-13H2
• InChIKey: BVSPSWNJNWRGJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(9H-fluoren-9-yl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-[(9H-fluoren-9-ylamino)methyl]-1,4-oxazepan-6-ol
• Synonyms: 6-[(9H-fluoren-9-ylamino)methyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -3.0577824
• LogD (pH = 7.4): -0.41631135
• Log P: 1.7003443
• Molar Refractivity: 90.318 cm^3
• Polarizability: 37.112988 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.300191
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 3
• Log P: 1.85
• LOG S: -2.58
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4