1-[2-(4-ethylmorpholin-2-yl)ethyl]-3-(2-methoxy-5-methylphenyl)urea

• ChemBase ID: 660544
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: C(=O)(Nc1c(ccc(c1)C)OC)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)Nc1cc(C)ccc1OC
• InChI: InChI=1S/C17H27N3O3/c1-4-20-9-10-23-14(12-20)7-8-18-17(21)19-15-11-13(2)5-6-16(15)22-3/h5-6,11,14H,4,7-10,12H2,1-3H3,(H2,18,19,21)
• InChIKey: PTUICVIPJZRNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-ethylmorpholin-2-yl)ethyl]-3-(2-methoxy-5-methylphenyl)urea
• IUPAC Traditional name: 1-[2-(4-ethylmorpholin-2-yl)ethyl]-3-(2-methoxy-5-methylphenyl)urea
• Synonyms: N-[2-(4-ethylmorpholin-2-yl)ethyl]-N'-(2-methoxy-5-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.003066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22484142
• LogD (pH = 7.4): 1.3982909
• Log P: 1.7335156
• Molar Refractivity: 92.3766 cm^3
• Polarizability: 35.01188 Å^3
• Polar Surface Area: 62.83 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: 1.87
• LOG S: -3.14
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6