(2E)-N-(2-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenyl)but-2-enamide

• ChemBase ID: 730128
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(c2ccc(c3c(NC(=O)/C=C/C)cccc3)cc2)C)CCOCC1
• Canonical SMILES: C/C=C/C(=O)Nc1ccccc1c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C22H26N2O2/c1-3-6-22(25)23-21-8-5-4-7-20(21)19-11-9-18(10-12-19)17(2)24-13-15-26-16-14-24/h3-12,17H,13-16H2,1-2H3,(H,23,25)/b6-3+
• InChIKey: MWPCBCWTQAKSDY-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(2-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenyl)but-2-enamide
• IUPAC Traditional name: (2E)-N-(2-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenyl)but-2-enamide
• Synonyms: (2E)-N-[4'-(1-morpholin-4-ylethyl)biphenyl-2-yl]but-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.894109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1168728
• LogD (pH = 7.4): 3.767428
• Log P: 4.1405807
• Molar Refractivity: 108.4144 cm^3
• Polarizability: 42.19495 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -4.2
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5