1-(3-methanesulfonamido-4-methoxyphenyl)-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

• ChemBase ID: 574695
• Molecular Formular: C14H19N5O6S
• Molecular Mass: 385.39556
• Monoisotopic Mass: 385.10560435
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCOc2nonc2C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C14H19N5O6S/c1-9-13(18-25-17-9)24-7-6-15-14(20)16-10-4-5-12(23-2)11(8-10)19-26(3,21)22/h4-5,8,19H,6-7H2,1-3H3,(H2,15,16,20)
• InChIKey: JCGNSQMVWGWSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methanesulfonamido-4-methoxyphenyl)-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea
• IUPAC Traditional name: 1-(3-methanesulfonamido-4-methoxyphenyl)-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea
• Synonyms: N-(2-methoxy-5-{[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)carbonyl]amino}phenyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.494123
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.728601
• LogD (pH = 7.4): -0.9430856
• Log P: -0.7247228
• Molar Refractivity: 93.4686 cm^3
• Polarizability: 35.266273 Å^3
• Polar Surface Area: 144.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: 0.4
• LOG S: -2.35
• Polar Surface Area: 144.68 Å^2
• Rotatable Bonds: 7