N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclohex-3-ene-1-carboxamide

• ChemBase ID: 431075
• Molecular Formular: C21H27N3O4S
• Molecular Mass: 417.52178
• Monoisotopic Mass: 417.17222736
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)C2CC=CCC2)ccc1)C(C)C
• Canonical SMILES: O=C(C1CCC=CC1)NCc1nc(oc1C)c1cccc(c1)NS(=O)(=O)C(C)C
• InChI: InChI=1S/C21H27N3O4S/c1-14(2)29(26,27)24-18-11-7-10-17(12-18)21-23-19(15(3)28-21)13-22-20(25)16-8-5-4-6-9-16/h4-5,7,10-12,14,16,24H,6,8-9,13H2,1-3H3,(H,22,25)
• InChIKey: IBBZLXGJFCHAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)cyclohex-3-ene-1-carboxamide
• Synonyms: N-[(2-{3-[(isopropylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.705661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3680084
• LogD (pH = 7.4): 2.3661387
• Log P: 2.3680367
• Molar Refractivity: 122.8307 cm^3
• Polarizability: 44.15751 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: 2.27
• LOG S: -4.62
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 5