dibenzyl(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)amine

• ChemBase ID: 186835
• Molecular Formular: C32H35NO2
• Molecular Mass: 465.6258
• Monoisotopic Mass: 465.26677937
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CCN(Cc1ccccc1)Cc1ccccc1)C
• Canonical SMILES: CC1(C#CCN(Cc2ccccc2)Cc2ccccc2)CCC2C(O1)c1ccccc1OC2(C)C
• InChI: InChI=1S/C32H35NO2/c1-31(2)28-19-21-32(3,35-30(28)27-17-10-11-18-29(27)34-31)20-12-22-33(23-25-13-6-4-7-14-25)24-26-15-8-5-9-16-26/h4-11,13-18,28,30H,19,21-24H2,1-3H3
• InChIKey: FICLHMZQURYKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibenzyl(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)amine
• IUPAC Traditional name: dibenzyl(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)amine

Database IDs

• PubChem SID: 164242745
• PubChem CID: 3756394

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.778032
• LogD (pH = 7.4): 6.512023
• Log P: 7.068843
• Molar Refractivity: 143.1138 cm^3
• Polarizability: 55.70379 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds