N-({1-[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase ID: 628352
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(c2c(oc(=O)c1)c(cc(c2)C)C)CN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)Cc1cc(=O)oc2c1cc(C)cc2C
• InChI: InChI=1S/C20H24N2O3/c1-13-7-14(2)20-18(8-13)17(9-19(24)25-20)12-22-6-4-5-16(11-22)10-21-15(3)23/h5,7-9H,4,6,10-12H2,1-3H3,(H,21,23)
• InChIKey: KFWZAJJEFRMZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[(6,8-dimethyl-2-oxochromen-4-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• Synonyms: N-({1-[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.266233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.568742E-4
• LogD (pH = 7.4): 1.5746249
• Log P: 1.8564793
• Molar Refractivity: 99.6771 cm^3
• Polarizability: 37.5641 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -2.85
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4