1-[3-(cyclohexylsulfanyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 385499
• Molecular Formular: C20H29N3O2S
• Molecular Mass: 375.52816
• Monoisotopic Mass: 375.19804818
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)NCCCSC2CCCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCCC1=O)NCCCSC1CCCCC1
• InChI: InChI=1S/C20H29N3O2S/c24-19-11-5-13-23(19)17-8-4-7-16(15-17)22-20(25)21-12-6-14-26-18-9-2-1-3-10-18/h4,7-8,15,18H,1-3,5-6,9-14H2,(H2,21,22,25)
• InChIKey: HYTOHLGWEADGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(cyclohexylsulfanyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 1-[3-(cyclohexylsulfanyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-[3-(cyclohexylthio)propyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.28587
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.029817
• LogD (pH = 7.4): 3.0298166
• Log P: 3.029817
• Molar Refractivity: 108.3185 cm^3
• Polarizability: 41.24201 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.81
• LOG S: -5.19
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7