3-[3-(morpholin-4-yl)propyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase ID: 469843
• Molecular Formular: C15H20F3N3O2S
• Molecular Mass: 363.3984096
• Monoisotopic Mass: 363.12283256
• SMILES: C(Sc1cc(NC(=O)NCCCN2CCOCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)SC(F)(F)F)NCCCN1CCOCC1
• InChI: InChI=1S/C15H20F3N3O2S/c16-15(17,18)24-13-4-1-3-12(11-13)20-14(22)19-5-2-6-21-7-9-23-10-8-21/h1,3-4,11H,2,5-10H2,(H2,19,20,22)
• InChIKey: UTNMRCHWOOGLHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(morpholin-4-yl)propyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC Traditional name: 3-[3-(morpholin-4-yl)propyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• Synonyms: N-(3-morpholin-4-ylpropyl)-N'-{3-[(trifluoromethyl)thio]phenyl}urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.96
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.4528049
• LogD (pH = 7.4): 2.7937012
• Log P: 2.9299169
• Molar Refractivity: 89.4389 cm^3
• Polarizability: 33.102013 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.274294
• H Acceptors: 3