N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase ID: 599065
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(=O)n(CC(=O)NCCCc2nc3c(o2)cc(cc3)C)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCCCc1nc2c(o1)cc(cc2)C
• InChI: InChI=1S/C17H18N4O3/c1-12-5-6-13-14(10-12)24-16(20-13)4-2-7-18-15(22)11-21-9-3-8-19-17(21)23/h3,5-6,8-10H,2,4,7,11H2,1H3,(H,18,22)
• InChIKey: RCXCUKWPGTURHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6553395
• LogD (pH = 7.4): 0.65534085
• Log P: 0.65534085
• Molar Refractivity: 87.8793 cm^3
• Polarizability: 34.343437 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -2.21
• Polar Surface Area: 90.02 Å^2
• Rotatable Bonds: 6