1-ethyl-1-(oxan-2-ylmethyl)-3-[2-(prop-2-en-1-yloxy)phenyl]urea

• ChemBase ID: 524780
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C(=O)(Nc1c(OCC=C)cccc1)N(CC1OCCCC1)CC
• Canonical SMILES: C=CCOc1ccccc1NC(=O)N(CC1CCCCO1)CC
• InChI: InChI=1S/C18H26N2O3/c1-3-12-23-17-11-6-5-10-16(17)19-18(21)20(4-2)14-15-9-7-8-13-22-15/h3,5-6,10-11,15H,1,4,7-9,12-14H2,2H3,(H,19,21)
• InChIKey: MJBWEPCQFLBITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1-(oxan-2-ylmethyl)-3-[2-(prop-2-en-1-yloxy)phenyl]urea
• IUPAC Traditional name: 1-ethyl-1-(oxan-2-ylmethyl)-3-[2-(prop-2-en-1-yloxy)phenyl]urea
• Synonyms: N'-[2-(allyloxy)phenyl]-N-ethyl-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.861066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1183069
• LogD (pH = 7.4): 3.1182928
• Log P: 3.1183069
• Molar Refractivity: 92.6213 cm^3
• Polarizability: 35.157227 Å^3
• Polar Surface Area: 50.8 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: 2.78
• LOG S: -3.9
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7