N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase ID: 443641
• Molecular Formular: C21H30N2O5S
• Molecular Mass: 422.5383
• Monoisotopic Mass: 422.18754307
• SMILES: S(=O)(=O)(c1c(onc1C)C)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(S(=O)(=O)c1c(C)noc1C)C1CCCC1
• InChI: InChI=1S/C21H30N2O5S/c1-14(2)27-20-12-17(10-11-19(20)26-5)13-23(18-8-6-7-9-18)29(24,25)21-15(3)22-28-16(21)4/h10-12,14,18H,6-9,13H2,1-5H3
• InChIKey: ZZUVWJFWFLKPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC Traditional name: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• Synonyms: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-3,5-dimethyl-4-isoxazolesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2593188
• LogD (pH = 7.4): 3.259321
• Log P: 3.259321
• Molar Refractivity: 112.3121 cm^3
• Polarizability: 43.795532 Å^3
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.86
• LOG S: -2.87
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 5