N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 430647
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H23N3O3/c1-13(2)12-25-17-7-5-16(6-8-17)18(23)20-9-10-22-15(4)11-14(3)21-19(22)24/h5-8,11H,1,9-10,12H2,2-4H3,(H,20,23)
• InChIKey: VBXBIOJSXSKQFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.728394
• LogD (pH = 7.4): 1.7283945
• Log P: 1.7283945
• Molar Refractivity: 98.2431 cm^3
• Polarizability: 36.66275 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.82
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7