2-(4-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}morpholin-2-yl)ethan-1-amine

• ChemBase ID: 493854
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: c12oc3c(c1cccc2CN1CC(OCC1)CCN)cccc3
• Canonical SMILES: NCCC1OCCN(C1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H22N2O2/c20-9-8-15-13-21(10-11-22-15)12-14-4-3-6-17-16-5-1-2-7-18(16)23-19(14)17/h1-7,15H,8-13,20H2
• InChIKey: OBMIQKMNCLHHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}morpholin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}morpholin-2-yl)ethanamine
• Synonyms: 2-[4-(dibenzo[b,d]furan-4-ylmethyl)morpholin-2-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3637867
• LogD (pH = 7.4): -1.1245962
• Log P: 2.1968863
• Molar Refractivity: 91.3294 cm^3
• Polarizability: 38.227276 Å^3
• Polar Surface Area: 51.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -3.8
• Polar Surface Area: 51.63 Å^2
• Rotatable Bonds: 4