N-[(2-chlorophenyl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 749555
• Molecular Formular: C16H16ClN3O2
• Molecular Mass: 317.77014
• Monoisotopic Mass: 317.09310445
• SMILES: c1(=O)n(CC(=O)N(Cc2c(Cl)cccc2)CC=C)cccn1
• Canonical SMILES: C=CCN(C(=O)Cn1cccnc1=O)Cc1ccccc1Cl
• InChI: InChI=1S/C16H16ClN3O2/c1-2-9-19(11-13-6-3-4-7-14(13)17)15(21)12-20-10-5-8-18-16(20)22/h2-8,10H,1,9,11-12H2
• InChIKey: WHMPDAXAOYWDFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-2-(2-oxopyrimidin-1-yl)-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-N-(2-chlorobenzyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.149529
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.75543
• LogD (pH = 7.4): 1.7554301
• Log P: 1.7554301
• Molar Refractivity: 86.2558 cm^3
• Polarizability: 32.560246 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.01
• LOG S: -3.24
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6