3-[3-chloro-4-(propan-2-yloxy)phenyl]-1-(oxan-4-ylmethyl)urea

• ChemBase ID: 843643
• Molecular Formular: C16H23ClN2O3
• Molecular Mass: 326.81842
• Monoisotopic Mass: 326.13972029
• SMILES: C(=O)(Nc1cc(c(OC(C)C)cc1)Cl)NCC1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)OC(C)C)NCC1CCOCC1
• InChI: InChI=1S/C16H23ClN2O3/c1-11(2)22-15-4-3-13(9-14(15)17)19-16(20)18-10-12-5-7-21-8-6-12/h3-4,9,11-12H,5-8,10H2,1-2H3,(H2,18,19,20)
• InChIKey: QCLVZXMJISEUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-chloro-4-(propan-2-yloxy)phenyl]-1-(oxan-4-ylmethyl)urea
• IUPAC Traditional name: 3-(3-chloro-4-isopropoxyphenyl)-1-(oxan-4-ylmethyl)urea
• Synonyms: N-(3-chloro-4-isopropoxyphenyl)-N'-(tetrahydro-2H-pyran-4-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.852092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.74263
• LogD (pH = 7.4): 2.7426298
• Log P: 2.74263
• Molar Refractivity: 88.2233 cm^3
• Polarizability: 33.636127 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.07
• LOG S: -4.21
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5