1-ethyl-3-(3-methoxyphenyl)-1-(oxan-2-ylmethyl)urea

• ChemBase ID: 849325
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C(=O)(N(CC1OCCCC1)CC)Nc1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)OC)CC1CCCCO1
• InChI: InChI=1S/C16H24N2O3/c1-3-18(12-15-8-4-5-10-21-15)16(19)17-13-7-6-9-14(11-13)20-2/h6-7,9,11,15H,3-5,8,10,12H2,1-2H3,(H,17,19)
• InChIKey: UXTRUBAIEKKXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.99366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.387057
• LogD (pH = 7.4): 2.387056
• Log P: 2.387057
• Molar Refractivity: 83.4586 cm^3
• Polarizability: 31.719877 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.47
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5