ethyl 4-oxo-5-phenoxy-1-[4-(pyrrolidin-1-yl)butyl]-1,4-dihydropyridine-3-carboxylate

• ChemBase ID: 795436
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c1(c(=O)c(cn(c1)CCCCN1CCCC1)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCCCN2CCCC2)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C22H28N2O4/c1-2-27-22(26)19-16-24(15-9-8-14-23-12-6-7-13-23)17-20(21(19)25)28-18-10-4-3-5-11-18/h3-5,10-11,16-17H,2,6-9,12-15H2,1H3
• InChIKey: FVWNOTBHKQGTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-5-phenoxy-1-[4-(pyrrolidin-1-yl)butyl]-1,4-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-5-phenoxy-1-[4-(pyrrolidin-1-yl)butyl]pyridine-3-carboxylate
• Synonyms: ethyl 4-oxo-5-phenoxy-1-(4-pyrrolidin-1-ylbutyl)-1,4-dihydropyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21158853
• LogD (pH = 7.4): 1.636294
• Log P: 3.5388706
• Molar Refractivity: 109.8005 cm^3
• Polarizability: 42.02767 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: 2.56
• LOG S: -3.18
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 10