1-[4-(furan-2-yl)phenyl]-3-[2-(propane-2-sulfonyl)ethyl]urea

• ChemBase ID: 515624
• Molecular Formular: C16H20N2O4S
• Molecular Mass: 336.406
• Monoisotopic Mass: 336.11437813
• SMILES: S(=O)(=O)(CCNC(=O)Nc1ccc(c2occc2)cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ccco1)NCCS(=O)(=O)C(C)C
• InChI: InChI=1S/C16H20N2O4S/c1-12(2)23(20,21)11-9-17-16(19)18-14-7-5-13(6-8-14)15-4-3-10-22-15/h3-8,10,12H,9,11H2,1-2H3,(H2,17,18,19)
• InChIKey: NKZCXHAVKYAYFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-yl)phenyl]-3-[2-(propane-2-sulfonyl)ethyl]urea
• IUPAC Traditional name: 1-[4-(furan-2-yl)phenyl]-3-[2-(propane-2-sulfonyl)ethyl]urea
• Synonyms: N-[4-(2-furyl)phenyl]-N'-[2-(isopropylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.195542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5660126
• LogD (pH = 7.4): 1.566012
• Log P: 1.5660126
• Molar Refractivity: 89.0903 cm^3
• Polarizability: 35.701656 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -3.78
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 6