4-(2-phenylethyl)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraene-10,14-diol

• ChemBase ID: 128525
• Molecular Formular: C24H25NO3
• Molecular Mass: 375.4602
• Monoisotopic Mass: 375.18344367
• SMILES: c1ccccc1CCN1CCC23C4Oc5c2c(ccc5O)CC1C3C=CC4O
• Canonical SMILES: OC1C=CC2C34C1Oc1c4c(CC2N(CC3)CCc2ccccc2)ccc1O
• InChI: InChI=1S/C24H25NO3/c26-19-8-6-16-14-18-17-7-9-20(27)23-24(17,21(16)22(19)28-23)11-13-25(18)12-10-15-4-2-1-3-5-15/h1-9,17-18,20,23,26-27H,10-14H2
• InChIKey: BXKJGGVENHTVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethyl)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18),15-tetraene-10,14-diol
• IUPAC Traditional name: N-phenethylnormorphine
• Synonyms: N-Phenethylnormorphine

Database IDs

• PubChem SID: 162222832
• PubChem CID: 46908217; 57503829
• Wikipedia Title: N-Phenethylnormorphine

CALCULATED PROPERTIES

• Acid pKa: 7.5029583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.070151344
• LogD (pH = 7.4): 1.4811732
• Log P: 1.8305987
• Molar Refractivity: 109.49 cm^3
• Polarizability: 42.05795 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true