2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 824476
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)c(C(=O)NC)cccn1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C22H23N3O3/c1-23-22(26)19-4-3-9-24-21(19)25-10-11-28-20(14-25)17-6-5-16-13-18(27-2)8-7-15(16)12-17/h3-9,12-13,20H,10-11,14H2,1-2H3,(H,23,26)
• InChIKey: BJXVDJXCNILYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-N-methylpyridine-3-carboxamide
• Synonyms: 2-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.100548
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7972534
• LogD (pH = 7.4): 2.9279637
• Log P: 2.9299364
• Molar Refractivity: 108.889 cm^3
• Polarizability: 42.182274 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -4.21
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4