N-(2,3-dihydro-1H-inden-2-yl)-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-propylacetamide

• ChemBase ID: 406758
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(C1Cc2c(C1)cccc2)CCC
• Canonical SMILES: CCCN(C1Cc2c(C1)cccc2)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C18H23N3O3/c1-2-9-20(15-10-13-5-3-4-6-14(13)11-15)17(23)12-21-16(22)7-8-19-18(21)24/h3-6,15H,2,7-12H2,1H3,(H,19,24)
• InChIKey: NTTQDNWLPXSODZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-propylacetamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-propylacetamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.617914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1209815
• LogD (pH = 7.4): 1.1209811
• Log P: 1.1209815
• Molar Refractivity: 89.9624 cm^3
• Polarizability: 34.61203 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.47
• LOG S: -2.0
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5