N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 320575
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C17H27N3O3/c1-4-20-9-10-23-13(11-20)7-8-18-16(21)14-5-6-15(12(2)3)19-17(14)22/h5-6,12-13H,4,7-11H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: DYKCCQAZBFVMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-ethylmorpholin-2-yl)ethyl]-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[2-(4-ethylmorpholin-2-yl)ethyl]-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.694942
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5712636
• LogD (pH = 7.4): 0.051686805
• Log P: 0.3870852
• Molar Refractivity: 92.031 cm^3
• Polarizability: 34.74531 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.11
• LOG S: -2.95
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6