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

• ChemBase ID: 738015
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: c12oc3c(c1cccc2CN1CC(COCC1)CO)cccc3
• Canonical SMILES: OCC1COCCN(C1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H21NO3/c21-12-14-10-20(8-9-22-13-14)11-15-4-3-6-17-16-5-1-2-7-18(16)23-19(15)17/h1-7,14,21H,8-13H2
• InChIKey: ROTYECDOFZMMDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93428385
• LogD (pH = 7.4): 0.6841224
• Log P: 2.2378273
• Molar Refractivity: 89.6937 cm^3
• Polarizability: 37.275433 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -4.49
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 3