3-(2-ethoxypropyl)-3-methyl-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea

• ChemBase ID: 414804
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(N(CC(OCC)C)C)Nc1cc(/C=C/c2ncccc2)ccc1
• Canonical SMILES: CCOC(CN(C(=O)Nc1cccc(c1)/C=C/c1ccccn1)C)C
• InChI: InChI=1S/C20H25N3O2/c1-4-25-16(2)15-23(3)20(24)22-19-10-7-8-17(14-19)11-12-18-9-5-6-13-21-18/h5-14,16H,4,15H2,1-3H3,(H,22,24)/b12-11+
• InChIKey: DSUREOUEFIRLHM-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.317158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.349068
• LogD (pH = 7.4): 3.406216
• Log P: 3.407
• Molar Refractivity: 102.4528 cm^3
• Polarizability: 38.531292 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.34
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7