ethyl 1-{2-[bis(propan-2-yl)amino]ethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase ID: 849057
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: c1(c(=O)c(cn(c1)CCN(C(C)C)C(C)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCN(C(C)C)C(C)C)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C22H30N2O4/c1-6-27-22(26)19-14-23(12-13-24(16(2)3)17(4)5)15-20(21(19)25)28-18-10-8-7-9-11-18/h7-11,14-17H,6,12-13H2,1-5H3
• InChIKey: OUWGTBRXZJUDKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{2-[bis(propan-2-yl)amino]ethyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(diisopropylamino)ethyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• Synonyms: ethyl 1-[2-(diisopropylamino)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8357007
• LogD (pH = 7.4): 2.356255
• Log P: 4.1025167
• Molar Refractivity: 111.0843 cm^3
• Polarizability: 42.754864 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.17
• LOG S: -3.72
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 10