3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase ID: 390797
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1(c(ncc1)CC)CCNC(=O)Nc1c(CN2CCOCC2)cccc1
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C19H27N5O2/c1-2-18-20-7-9-24(18)10-8-21-19(25)22-17-6-4-3-5-16(17)15-23-11-13-26-14-12-23/h3-7,9H,2,8,10-15H2,1H3,(H2,21,22,25)
• InChIKey: CMCQTQYUKSMQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC Traditional name: 3-[2-(2-ethylimidazol-1-yl)ethyl]-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• Synonyms: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-N'-[2-(morpholin-4-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.56
• LOG S: -2.29
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.22896244
• LogD (pH = 7.4): 1.3321444
• Log P: 1.5545105
• Molar Refractivity: 103.1197 cm^3
• Polarizability: 38.894768 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.104939
• H Acceptors: 4
• H Donor: 2