3-[2-(morpholin-4-yl)ethyl]-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea

• ChemBase ID: 659873
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C(=O)(Nc1ccc(/C=C/c2ncccc2)cc1)NCCN1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)/C=C/c1ccccn1)NCCN1CCOCC1
• InChI: InChI=1S/C20H24N4O2/c25-20(22-11-12-24-13-15-26-16-14-24)23-19-8-5-17(6-9-19)4-7-18-3-1-2-10-21-18/h1-10H,11-16H2,(H2,22,23,25)/b7-4+
• InChIKey: DQLNMDUVPOHBER-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(morpholin-4-yl)ethyl]-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• IUPAC Traditional name: 3-[2-(morpholin-4-yl)ethyl]-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• Synonyms: N-(2-morpholin-4-ylethyl)-N'-{4-[(E)-2-pyridin-2-ylvinyl]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.637845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4408581
• LogD (pH = 7.4): 2.231109
• Log P: 2.2570605
• Molar Refractivity: 104.4388 cm^3
• Polarizability: 39.325253 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -3.58
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6