3-(2-chloro-3-methoxyphenyl)-1-(oxan-4-yl)urea

• ChemBase ID: 862713
• Molecular Formular: C13H17ClN2O3
• Molecular Mass: 284.73868
• Monoisotopic Mass: 284.09277009
• SMILES: C(=O)(Nc1c(c(OC)ccc1)Cl)NC1CCOCC1
• Canonical SMILES: COc1cccc(c1Cl)NC(=O)NC1CCOCC1
• InChI: InChI=1S/C13H17ClN2O3/c1-18-11-4-2-3-10(12(11)14)16-13(17)15-9-5-7-19-8-6-9/h2-4,9H,5-8H2,1H3,(H2,15,16,17)
• InChIKey: QADCZHXAKAJZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-3-methoxyphenyl)-1-(oxan-4-yl)urea
• IUPAC Traditional name: 3-(2-chloro-3-methoxyphenyl)-1-(oxan-4-yl)urea
• Synonyms: N-(2-chloro-3-methoxyphenyl)-N'-(tetrahydro-2H-pyran-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5086461
• LogD (pH = 7.4): 1.5086358
• Log P: 1.5086462
• Molar Refractivity: 74.2379 cm^3
• Polarizability: 28.153517 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.94
• LOG S: -2.93
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3