1-ethyl-3-(naphthalen-2-yl)-1-(oxan-4-ylmethyl)urea

• ChemBase ID: 453052
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C(=O)(Nc1cc2c(cc1)cccc2)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)cccc2)CC1CCOCC1
• InChI: InChI=1S/C19H24N2O2/c1-2-21(14-15-9-11-23-12-10-15)19(22)20-18-8-7-16-5-3-4-6-17(16)13-18/h3-8,13,15H,2,9-12,14H2,1H3,(H,20,22)
• InChIKey: PIOAWJMUVOKSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(naphthalen-2-yl)-1-(oxan-4-ylmethyl)urea
• IUPAC Traditional name: 1-ethyl-3-(naphthalen-2-yl)-1-(oxan-4-ylmethyl)urea
• Synonyms: N-ethyl-N'-2-naphthyl-N-(tetrahydro-2H-pyran-4-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2651005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0928342
• LogD (pH = 7.4): 3.0928338
• Log P: 3.0928342
• Molar Refractivity: 93.8834 cm^3
• Polarizability: 36.722942 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.18
• LOG S: -4.19
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4