methyl (5E)-2,2-dimethyl-7-{[(2H7)naphthalen-1-ylmethyl]amino}hept-5-en-3-ynoate

• ChemBase ID: 166407
• Molecular Formular: C21H23NO2
• Molecular Mass: 321.41282
• Monoisotopic Mass: 321.17287898
• SMILES: c12c(cccc1CNC/C=C/C#CC(C(=O)OC)(C)C)cccc2
• Canonical SMILES: COC(=O)C(C#C/C=C/CNCc1cccc2c1cccc2)(C)C
• InChI: InChI=1S/C21H23NO2/c1-21(2,20(23)24-3)14-7-4-8-15-22-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,22H,15-16H2,1-3H3/b8-4+
• InChIKey: PCCGSUPPZURIDM-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5E)-2,2-dimethyl-7-{[(^2H₇)naphthalen-1-ylmethyl]amino}hept-5-en-3-ynoate
• IUPAC Traditional name: methyl (5E)-2,2-dimethyl-7-{[(^2H₇)naphthalen-1-ylmethyl]amino}hept-5-en-3-ynoate
• Synonyms: (5E)-(2,2-Dimethyl-7-[(1-naphthalenyl-d7-methyl)amino]-5-hepten-3-ynoic Acid Methyl Ester; N-Desmethylcarboxy Terbinafine-d7 Methyl Ester

Database IDs

• CAS Number: 1185245-14-0
• PubChem SID: 162260540
• PubChem CID: 45038874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3493237
• LogD (pH = 7.4): 2.610113
• Log P: 4.482022
• Molar Refractivity: 99.2668 cm^3
• Polarizability: 39.150368 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Ethanol; Ethyl Acetate; Methanol
• Apperance: Light-Yellow Oil

DETAILS

Toronto Research Chemicals - D291412

A deuterated intermediate in the synthesis of the metabolite of Terbinafine, an orally active, antimycotic allylamine related to naftifine.