3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-(3-sulfamoylphenyl)urea

• ChemBase ID: 755627
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(c1cc(NC(=O)NC/C=C(/CCC=C(C)C)\C)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)S(=O)(=O)N)NC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C17H25N3O3S/c1-13(2)6-4-7-14(3)10-11-19-17(21)20-15-8-5-9-16(12-15)24(18,22)23/h5-6,8-10,12H,4,7,11H2,1-3H3,(H2,18,22,23)(H2,19,20,21)/b14-10+
• InChIKey: LOZPDXGKKGAZPC-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-(3-sulfamoylphenyl)urea
• IUPAC Traditional name: 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-(3-sulfamoylphenyl)urea
• Synonyms: 3-[({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]amino}carbonyl)amino]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.074616
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7280676
• LogD (pH = 7.4): 2.727265
• Log P: 2.728078
• Molar Refractivity: 99.5731 cm^3
• Polarizability: 37.71116 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.91
• LOG S: -4.25
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 7