1-[4-(ethylsulfanyl)phenyl]-3-(3-hydroxypropyl)-3-(1-phenylethyl)urea

• ChemBase ID: 778453
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: C(=O)(N(C(c1ccccc1)C)CCCO)Nc1ccc(SCC)cc1
• Canonical SMILES: OCCCN(C(c1ccccc1)C)C(=O)Nc1ccc(cc1)SCC
• InChI: InChI=1S/C20H26N2O2S/c1-3-25-19-12-10-18(11-13-19)21-20(24)22(14-7-15-23)16(2)17-8-5-4-6-9-17/h4-6,8-13,16,23H,3,7,14-15H2,1-2H3,(H,21,24)
• InChIKey: CVSUKJPXIWHAGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethylsulfanyl)phenyl]-3-(3-hydroxypropyl)-3-(1-phenylethyl)urea
• IUPAC Traditional name: 1-[4-(ethylsulfanyl)phenyl]-3-(3-hydroxypropyl)-3-(1-phenylethyl)urea
• Synonyms: N'-[4-(ethylthio)phenyl]-N-(3-hydroxypropyl)-N-(1-phenylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.400942
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7169158
• LogD (pH = 7.4): 3.7169154
• Log P: 3.7169158
• Molar Refractivity: 107.1369 cm^3
• Polarizability: 40.649536 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.58
• LOG S: -4.87
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8