4-[2-(methoxymethyl)naphthalen-1-yl]-N,N-dimethylbenzamide

• ChemBase ID: 783869
• Molecular Formular: C21H21NO2
• Molecular Mass: 319.39694
• Monoisotopic Mass: 319.15722892
• SMILES: C(=O)(c1ccc(c2c3c(ccc2COC)cccc3)cc1)N(C)C
• Canonical SMILES: COCc1ccc2c(c1c1ccc(cc1)C(=O)N(C)C)cccc2
• InChI: InChI=1S/C21H21NO2/c1-22(2)21(23)17-11-9-16(10-12-17)20-18(14-24-3)13-8-15-6-4-5-7-19(15)20/h4-13H,14H2,1-3H3
• InChIKey: FTIAXTQXMFPGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(methoxymethyl)naphthalen-1-yl]-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-[2-(methoxymethyl)naphthalen-1-yl]-N,N-dimethylbenzamide
• Synonyms: 4-[2-(methoxymethyl)-1-naphthyl]-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.783717
• LogD (pH = 7.4): 3.7837172
• Log P: 3.7837172
• Molar Refractivity: 98.0833 cm^3
• Polarizability: 39.800045 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.05
• LOG S: -4.13
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4