3-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase ID: 845138
• Molecular Formular: C20H22FNO2
• Molecular Mass: 327.3925832
• Monoisotopic Mass: 327.16345717
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CC=C)CCc1cc(F)ccc1
• Canonical SMILES: C=CCN(C(=O)CCc1cccc(c1)F)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H22FNO2/c1-3-12-22(15-17-7-5-9-19(14-17)24-2)20(23)11-10-16-6-4-8-18(21)13-16/h3-9,13-14H,1,10-12,15H2,2H3
• InChIKey: PIVNTSFWMYCEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: 3-(3-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• Synonyms: N-allyl-3-(3-fluorophenyl)-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.136726
• LogD (pH = 7.4): 4.136726
• Log P: 4.136726
• Molar Refractivity: 94.0371 cm^3
• Polarizability: 35.941456 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.9
• LOG S: -4.92
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8