1-(3-chlorophenyl)-3-{1,9-dioxaspiro[5.5]undecan-4-yl}urea

• ChemBase ID: 702798
• Molecular Formular: C16H21ClN2O3
• Molecular Mass: 324.80254
• Monoisotopic Mass: 324.12407022
• SMILES: C(=O)(Nc1cc(Cl)ccc1)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C16H21ClN2O3/c17-12-2-1-3-13(10-12)18-15(20)19-14-4-7-22-16(11-14)5-8-21-9-6-16/h1-3,10,14H,4-9,11H2,(H2,18,19,20)
• InChIKey: YBXRQBWCSZXSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-3-{1,9-dioxaspiro[5.5]undecan-4-yl}urea
• IUPAC Traditional name: 1-(3-chlorophenyl)-3-{1,9-dioxaspiro[5.5]undecan-4-yl}urea
• Synonyms: N-(3-chlorophenyl)-N'-1,9-dioxaspiro[5.5]undec-4-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.226586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5512723
• LogD (pH = 7.4): 1.5512717
• Log P: 1.5512723
• Molar Refractivity: 86.1398 cm^3
• Polarizability: 32.91498 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -3.98
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 2