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

• ChemBase ID: 681615
• Molecular Formular: C20H23NO2
• Molecular Mass: 309.40212
• Monoisotopic Mass: 309.17287898
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)CCc1c(O)cccc1
• Canonical SMILES: C=CCN(C(=O)CCc1ccccc1O)Cc1ccccc1C
• InChI: InChI=1S/C20H23NO2/c1-3-14-21(15-18-10-5-4-8-16(18)2)20(23)13-12-17-9-6-7-11-19(17)22/h3-11,22H,1,12-15H2,2H3
• InChIKey: DEKXSHLPUNVCPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3614926
• LogD (pH = 7.4): 4.3569064
• Log P: 4.3615513
• Molar Refractivity: 94.3796 cm^3
• Polarizability: 36.16814 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.57
• LOG S: -3.92
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7