1-(4-oxo-4H-chromen-6-yl)-3-[2-(propylsulfanyl)ethyl]urea

• ChemBase ID: 464098
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: c12c(=O)ccoc1ccc(NC(=O)NCCSCCC)c2
• Canonical SMILES: CCCSCCNC(=O)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C15H18N2O3S/c1-2-8-21-9-6-16-15(19)17-11-3-4-14-12(10-11)13(18)5-7-20-14/h3-5,7,10H,2,6,8-9H2,1H3,(H2,16,17,19)
• InChIKey: QTWLNWVZQBZBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-oxo-4H-chromen-6-yl)-3-[2-(propylsulfanyl)ethyl]urea
• IUPAC Traditional name: 1-(4-oxochromen-6-yl)-3-[2-(propylsulfanyl)ethyl]urea
• Synonyms: N-(4-oxo-4H-chromen-6-yl)-N'-[2-(propylthio)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.365243
• LogD (pH = 7.4): 2.3652427
• Log P: 2.365243
• Molar Refractivity: 86.1722 cm^3
• Polarizability: 32.064075 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -3.6
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 6