N-(2-{4-[(3-chloropyridin-4-yl)methyl]morpholin-2-yl}ethyl)-3-methylbut-2-enamide

• ChemBase ID: 769675
• Molecular Formular: C17H24ClN3O2
• Molecular Mass: 337.84436
• Monoisotopic Mass: 337.1557047
• SMILES: N1(Cc2c(Cl)cncc2)CC(OCC1)CCNC(=O)C=C(C)C
• Canonical SMILES: CC(=CC(=O)NCCC1OCCN(C1)Cc1ccncc1Cl)C
• InChI: InChI=1S/C17H24ClN3O2/c1-13(2)9-17(22)20-6-4-15-12-21(7-8-23-15)11-14-3-5-19-10-16(14)18/h3,5,9-10,15H,4,6-8,11-12H2,1-2H3,(H,20,22)
• InChIKey: QYEFSHAAQDSOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(3-chloropyridin-4-yl)methyl]morpholin-2-yl}ethyl)-3-methylbut-2-enamide
• IUPAC Traditional name: N-(2-{4-[(3-chloropyridin-4-yl)methyl]morpholin-2-yl}ethyl)-3-methylbut-2-enamide
• Synonyms: N-(2-{4-[(3-chloropyridin-4-yl)methyl]morpholin-2-yl}ethyl)-3-methylbut-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.95948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.185878
• LogD (pH = 7.4): 1.601419
• Log P: 1.6103933
• Molar Refractivity: 92.8555 cm^3
• Polarizability: 35.875984 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.62
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6