1-(2-chlorophenyl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase ID: 495507
• Molecular Formular: C13H16ClN3O3
• Molecular Mass: 297.73744
• Monoisotopic Mass: 297.08801907
• SMILES: C1(=O)N(CCNC(=O)Nc2c(Cl)cccc2)CCCO1
• Canonical SMILES: O=C(Nc1ccccc1Cl)NCCN1CCCOC1=O
• InChI: InChI=1S/C13H16ClN3O3/c14-10-4-1-2-5-11(10)16-12(18)15-6-8-17-7-3-9-20-13(17)19/h1-2,4-5H,3,6-9H2,(H2,15,16,18)
• InChIKey: BXUNUFGJNJTHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• Synonyms: N-(2-chlorophenyl)-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.1895685
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4583961
• LogD (pH = 7.4): 1.4583895
• Log P: 1.4583962
• Molar Refractivity: 76.1095 cm^3
• Polarizability: 28.700314 Å^3
• Polar Surface Area: 70.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 1.71
• LOG S: -2.83
• Polar Surface Area: 70.67 Å^2