3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase ID: 552975
• Molecular Formular: C16H23N5O4S
• Molecular Mass: 381.44992
• Monoisotopic Mass: 381.14707524
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NC(c2nc(no2)C)CC)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)NC(c1onc(n1)C)CC
• InChI: InChI=1S/C16H23N5O4S/c1-4-10-17-26(23,24)13-8-6-12(7-9-13)19-16(22)20-14(5-2)15-18-11(3)21-25-15/h6-9,14,17H,4-5,10H2,1-3H3,(H2,19,20,22)
• InChIKey: SYEGNOXNVPMFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1-[4-(propylsulfamoyl)phenyl]urea
• IUPAC Traditional name: 3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1-[4-(propylsulfamoyl)phenyl]urea
• Synonyms: 4-[({[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amino}carbonyl)amino]-N-propylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.195966
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2597256
• LogD (pH = 7.4): 2.2590992
• Log P: 2.2597337
• Molar Refractivity: 99.0196 cm^3
• Polarizability: 37.401093 Å^3
• Polar Surface Area: 126.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.2
• LOG S: -3.86
• Polar Surface Area: 126.22 Å^2
• Rotatable Bonds: 7