3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[3-(2-hydroxyphenyl)propyl]propanamide

• ChemBase ID: 791332
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCCc1c(O)cccc1
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCCc1ccccc1O
• InChI: InChI=1S/C18H23N3O3/c1-13-12-14(2)21(18(24)20-13)11-9-17(23)19-10-5-7-15-6-3-4-8-16(15)22/h3-4,6,8,12,22H,5,7,9-11H2,1-2H3,(H,19,23)
• InChIKey: CCNNTLAMNIVQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[3-(2-hydroxyphenyl)propyl]propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[3-(2-hydroxyphenyl)propyl]propanamide
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[3-(2-hydroxyphenyl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.370037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3212258
• LogD (pH = 7.4): 1.3166838
• Log P: 1.3212847
• Molar Refractivity: 93.7235 cm^3
• Polarizability: 35.212303 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -2.01
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7