3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-methanesulfonamido-4-methoxyphenyl)urea

• ChemBase ID: 607413
• Molecular Formular: C15H19N5O5S
• Molecular Mass: 381.40686
• Monoisotopic Mass: 381.11068973
• SMILES: n1c(noc1CNC(=O)Nc1cc(NS(=O)(=O)C)c(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)NCc1onc(n1)C1CC1
• InChI: InChI=1S/C15H19N5O5S/c1-24-12-6-5-10(7-11(12)20-26(2,22)23)17-15(21)16-8-13-18-14(19-25-13)9-3-4-9/h5-7,9,20H,3-4,8H2,1-2H3,(H2,16,17,21)
• InChIKey: NYUPIDORQRBWJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.494061
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5721433
• LogD (pH = 7.4): 0.34872696
• Log P: 0.5761449
• Molar Refractivity: 94.2201 cm^3
• Polarizability: 35.631546 Å^3
• Polar Surface Area: 135.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.32
• LOG S: -3.02
• Polar Surface Area: 135.45 Å^2
• Rotatable Bonds: 6