N-{[1-(dimethylamino)cyclohexyl]methyl}-6-methyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase ID: 771965
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)c1oc(C)cc(=O)c1)C
• InChI: InChI=1S/C16H24N2O3/c1-12-9-13(19)10-14(21-12)15(20)17-11-16(18(2)3)7-5-4-6-8-16/h9-10H,4-8,11H2,1-3H3,(H,17,20)
• InChIKey: OIAHCDVOZYLNOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(dimethylamino)cyclohexyl]methyl}-6-methyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC Traditional name: N-{[1-(dimethylamino)cyclohexyl]methyl}-6-methyl-4-oxopyran-2-carboxamide
• Synonyms: N-{[1-(dimethylamino)cyclohexyl]methyl}-6-methyl-4-oxo-4H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4988859
• LogD (pH = 7.4): 0.18139814
• Log P: 1.579296
• Molar Refractivity: 84.7017 cm^3
• Polarizability: 31.763222 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: 0.92
• LOG S: -2.12
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4