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

• ChemBase ID: 406963
• Molecular Formular: C14H19N5O5S
• Molecular Mass: 369.39616
• Monoisotopic Mass: 369.11068973
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCc2nnc(o2)CC)ccc1OC)C
• Canonical SMILES: CCc1nnc(o1)CNC(=O)Nc1ccc(c(c1)NS(=O)(=O)C)OC
• InChI: InChI=1S/C14H19N5O5S/c1-4-12-17-18-13(24-12)8-15-14(20)16-9-5-6-11(23-2)10(7-9)19-25(3,21)22/h5-7,19H,4,8H2,1-3H3,(H2,15,16,20)
• InChIKey: JARZCVVZKUHBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4940615
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0846443
• LogD (pH = 7.4): -1.2991507
• Log P: -1.0807655
• Molar Refractivity: 91.5736 cm^3
• Polarizability: 34.516357 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: 0.24
• LOG S: -3.41
• Polar Surface Area: 135.45 Å^2
• Rotatable Bonds: 6