N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide

• ChemBase ID: 367784
• Molecular Formular: C21H29N3O4S
• Molecular Mass: 419.53766
• Monoisotopic Mass: 419.18787742
• SMILES: C1(C(C1C(=O)NCc1nc(oc1C)c1c(NS(=O)(=O)CC)cccc1)(C)C)(C)C
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C21H29N3O4S/c1-7-29(26,27)24-15-11-9-8-10-14(15)19-23-16(13(2)28-19)12-22-18(25)17-20(3,4)21(17,5)6/h8-11,17,24H,7,12H2,1-6H3,(H,22,25)
• InChIKey: YRHABAFZVMBWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• Synonyms: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,2,3,3-tetramethylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.772897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9995705
• LogD (pH = 7.4): 1.868684
• Log P: 2.0016208
• Molar Refractivity: 121.4159 cm^3
• Polarizability: 44.40449 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.36
• LOG S: -4.45
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 5