N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-3-(pyrimidin-2-yloxy)benzamide

• ChemBase ID: 681257
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)c1cc(Oc2ncccn2)ccc1
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)Oc1ncccn1)Cc1ccccc1C
• InChI: InChI=1S/C22H21N3O2/c1-3-14-25(16-19-9-5-4-8-17(19)2)21(26)18-10-6-11-20(15-18)27-22-23-12-7-13-24-22/h3-13,15H,1,14,16H2,2H3
• InChIKey: IMUVMZIUTQZEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 40.1894 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.495944
• LogD (pH = 7.4): 4.4959455
• Log P: 4.4959455
• Molar Refractivity: 106.5974 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 3.66
• LOG S: -4.95