6-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-ethylpyridine-3-carboxamide

• ChemBase ID: 493142
• Molecular Formular: C18H19Cl2N3O2
• Molecular Mass: 380.26836
• Monoisotopic Mass: 379.08543222
• SMILES: N1(c2ncc(C(=O)NCC)cc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H19Cl2N3O2/c1-2-21-18(24)13-4-6-17(22-10-13)23-7-8-25-16(11-23)12-3-5-14(19)15(20)9-12/h3-6,9-10,16H,2,7-8,11H2,1H3,(H,21,24)
• InChIKey: UYKILHOSJMAVOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-ethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-ethylpyridine-3-carboxamide
• Synonyms: 6-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-ethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.609971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5825686
• LogD (pH = 7.4): 3.6619093
• Log P: 3.6630282
• Molar Refractivity: 100.3338 cm^3
• Polarizability: 37.819923 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.6
• LOG S: -5.05
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4