3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase ID: 440345
• Molecular Formular: C16H22F3N3O2S
• Molecular Mass: 377.4249896
• Monoisotopic Mass: 377.13848262
• SMILES: C(Sc1ccc(NC(=O)NCC2CN(CC2)CCOC)cc1)(F)(F)F
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Nc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C16H22F3N3O2S/c1-24-9-8-22-7-6-12(11-22)10-20-15(23)21-13-2-4-14(5-3-13)25-16(17,18)19/h2-5,12H,6-11H2,1H3,(H2,20,21,23)
• InChIKey: KVJJWSOQINDKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC Traditional name: 3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• Synonyms: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N'-{4-[(trifluoromethyl)thio]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.203645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0464231
• LogD (pH = 7.4): 1.5862982
• Log P: 3.1072323
• Molar Refractivity: 94.0927 cm^3
• Polarizability: 34.917534 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -4.12
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8