1-(3-methanesulfonamidophenyl)-3-(3-methoxypropyl)urea

• ChemBase ID: 585572
• Molecular Formular: C12H19N3O4S
• Molecular Mass: 301.36196
• Monoisotopic Mass: 301.1096271
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCCOC)ccc1)C
• Canonical SMILES: COCCCNC(=O)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C12H19N3O4S/c1-19-8-4-7-13-12(16)14-10-5-3-6-11(9-10)15-20(2,17)18/h3,5-6,9,15H,4,7-8H2,1-2H3,(H2,13,14,16)
• InChIKey: MXFOKLNDSRMVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methanesulfonamidophenyl)-3-(3-methoxypropyl)urea
• IUPAC Traditional name: 1-(3-methanesulfonamidophenyl)-3-(3-methoxypropyl)urea
• Synonyms: N-[3-({[(3-methoxypropyl)amino]carbonyl}amino)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.482452
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.51282996
• LogD (pH = 7.4): -0.51595765
• Log P: -0.51278985
• Molar Refractivity: 77.0865 cm^3
• Polarizability: 29.787062 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.62
• LOG S: -1.93
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6