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

• ChemBase ID: 846488
• Molecular Formular: C19H21Cl2N3O2
• Molecular Mass: 394.29494
• Monoisotopic Mass: 393.10108229
• SMILES: N1(c2ncc(C(=O)N(CC)C)cc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C19H21Cl2N3O2/c1-3-23(2)19(25)14-5-7-18(22-11-14)24-8-9-26-17(12-24)13-4-6-15(20)16(21)10-13/h4-7,10-11,17H,3,8-9,12H2,1-2H3
• InChIKey: WQMICNKALLYCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.808043
• LogD (pH = 7.4): 3.8856127
• Log P: 3.8867042
• Molar Refractivity: 105.2305 cm^3
• Polarizability: 39.652267 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.87
• LOG S: -4.53
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4