N-(2,3-dihydro-1H-inden-2-yl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-propylacetamide

• ChemBase ID: 691044
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(=O)n(CC(=O)N(C2Cc3c(C2)cccc3)CCC)cccn1
• Canonical SMILES: CCCN(C(=O)Cn1cccnc1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O2/c1-2-9-21(16-11-14-6-3-4-7-15(14)12-16)17(22)13-20-10-5-8-19-18(20)23/h3-8,10,16H,2,9,11-13H2,1H3
• InChIKey: YTUXBZHPVGQNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-propylacetamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-2-(2-oxopyrimidin-1-yl)-N-propylacetamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-2-(2-oxopyrimidin-1(2H)-yl)-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.19774
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6877825
• LogD (pH = 7.4): 1.6877826
• Log P: 1.6877826
• Molar Refractivity: 89.2957 cm^3
• Polarizability: 33.868786 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.83
• LOG S: -3.03
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5