1-(3-cyanophenyl)-3-[2-(4-ethylmorpholin-2-yl)ethyl]urea

• ChemBase ID: 771703
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: C(=O)(Nc1cc(C#N)ccc1)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C16H22N4O2/c1-2-20-8-9-22-15(12-20)6-7-18-16(21)19-14-5-3-4-13(10-14)11-17/h3-5,10,15H,2,6-9,12H2,1H3,(H2,18,19,21)
• InChIKey: SGJFTDUEZZCZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanophenyl)-3-[2-(4-ethylmorpholin-2-yl)ethyl]urea
• IUPAC Traditional name: 1-(3-cyanophenyl)-3-[2-(4-ethylmorpholin-2-yl)ethyl]urea
• Synonyms: N-(3-cyanophenyl)-N'-[2-(4-ethylmorpholin-2-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.211259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7244955
• LogD (pH = 7.4): 0.8986464
• Log P: 1.2338617
• Molar Refractivity: 86.5938 cm^3
• Polarizability: 32.55905 Å^3
• Polar Surface Area: 77.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -3.05
• Polar Surface Area: 77.39 Å^2
• Rotatable Bonds: 5