N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-3-(pyridin-3-yl)propanamide

• ChemBase ID: 833143
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)CCc1cnccc1
• Canonical SMILES: C=CCN(C(=O)CCc1cccnc1)Cc1ccccc1C
• InChI: InChI=1S/C19H22N2O/c1-3-13-21(15-18-9-5-4-7-16(18)2)19(22)11-10-17-8-6-12-20-14-17/h3-9,12,14H,1,10-11,13,15H2,2H3
• InChIKey: ZBVCMGAXDZUXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-3-(pyridin-3-yl)propanamide
• Synonyms: N-allyl-N-(2-methylbenzyl)-3-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3555324
• LogD (pH = 7.4): 3.446122
• Log P: 3.4474442
• Molar Refractivity: 90.2418 cm^3
• Polarizability: 34.67048 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.79
• LOG S: -2.43
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 7