3-[(2R)-1-hydroxybutan-2-yl]-1-[2-(propylsulfanyl)phenyl]urea

• ChemBase ID: 633148
• Molecular Formular: C14H22N2O2S
• Molecular Mass: 282.40168
• Monoisotopic Mass: 282.14019895
• SMILES: C(=O)(Nc1c(SCCC)cccc1)N[C@@H](CO)CC
• Canonical SMILES: CCCSc1ccccc1NC(=O)N[C@@H](CO)CC
• InChI: InChI=1S/C14H22N2O2S/c1-3-9-19-13-8-6-5-7-12(13)16-14(18)15-11(4-2)10-17/h5-8,11,17H,3-4,9-10H2,1-2H3,(H2,15,16,18)/t11-/m1/s1
• InChIKey: YPSWSGXEEYBMMI-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R)-1-hydroxybutan-2-yl]-1-[2-(propylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-[(2R)-1-hydroxybutan-2-yl]-1-[2-(propylsulfanyl)phenyl]urea
• Synonyms: N-[(1R)-1-(hydroxymethyl)propyl]-N'-[2-(propylthio)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.552543
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.7538517
• LogD (pH = 7.4): 2.7538488
• Log P: 2.7538517
• Molar Refractivity: 81.8102 cm^3
• Polarizability: 31.057562 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.84
• LOG S: -3.69
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7