1-(2-methyl-1-benzofuran-5-yl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea

• ChemBase ID: 689776
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(CCNC(=O)Nc1cc2cc(oc2cc1)C)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Nc1ccc2c(c1)cc(o2)C)C
• InChI: InChI=1S/C16H22N2O4S/c1-11(2)10-23(20,21)7-6-17-16(19)18-14-4-5-15-13(9-14)8-12(3)22-15/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,17,18,19)
• InChIKey: IQFHFMIXMBKWOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1-benzofuran-5-yl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• IUPAC Traditional name: 1-(2-methyl-1-benzofuran-5-yl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-N'-(2-methyl-1-benzofuran-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.307026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5359564
• LogD (pH = 7.4): 1.5359559
• Log P: 1.5359564
• Molar Refractivity: 90.2138 cm^3
• Polarizability: 35.872128 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: 2.51
• LOG S: -3.81
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 6