6-(2,3-dihydro-1H-isoindol-2-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase ID: 863385
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(Cc2c(C1)cccc2)CC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCCOC1)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C14H20N2O2/c17-14(9-15-5-6-18-11-14)10-16-7-12-3-1-2-4-13(12)8-16/h1-4,15,17H,5-11H2
• InChIKey: JABZTTAFMRWGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1H-isoindol-2-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-(1,3-dihydroisoindol-2-ylmethyl)-1,4-oxazepan-6-ol
• Synonyms: 6-(1,3-dihydro-2H-isoindol-2-ylmethyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9287028
• LogD (pH = 7.4): -1.5313413
• Log P: 0.3763998
• Molar Refractivity: 70.8063 cm^3
• Polarizability: 27.959402 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.71
• LOG S: 0.25
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 2