3-(2-methoxyethyl)-3-propyl-1-(4-sulfamoylphenyl)urea

• ChemBase ID: 860007
• Molecular Formular: C13H21N3O4S
• Molecular Mass: 315.38854
• Monoisotopic Mass: 315.12527717
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(CCOC)CCC)cc1)N
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1)S(=O)(=O)N)CCC
• InChI: InChI=1S/C13H21N3O4S/c1-3-8-16(9-10-20-2)13(17)15-11-4-6-12(7-5-11)21(14,18)19/h4-7H,3,8-10H2,1-2H3,(H,15,17)(H2,14,18,19)
• InChIKey: QIFDLLBQURCLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-3-propyl-1-(4-sulfamoylphenyl)urea
• IUPAC Traditional name: 3-(2-methoxyethyl)-3-propyl-1-(4-sulfamoylphenyl)urea
• Synonyms: 4-({[(2-methoxyethyl)(propyl)amino]carbonyl}amino)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.246728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7631415
• LogD (pH = 7.4): 0.762601
• Log P: 0.76314837
• Molar Refractivity: 81.8651 cm^3
• Polarizability: 31.584967 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -2.23
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 7