3,5-dimethyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1,2-oxazole-4-sulfonamide

• ChemBase ID: 658077
• Molecular Formular: C21H27N3O4S2
• Molecular Mass: 449.58678
• Monoisotopic Mass: 449.14429836
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C
• Canonical SMILES: CC(Oc1cccc(c1)CN(Cc1ccsc1)C)CNS(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H27N3O4S2/c1-15(11-22-30(25,26)21-16(2)23-28-17(21)3)27-20-7-5-6-18(10-20)12-24(4)13-19-8-9-29-14-19/h5-10,14-15,22H,11-13H2,1-4H3
• InChIKey: UTEXDPBWSYUYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1,2-oxazole-4-sulfonamide
• IUPAC Traditional name: 3,5-dimethyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1,2-oxazole-4-sulfonamide
• Synonyms: 3,5-dimethyl-N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]-4-isoxazolesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.555093
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44022724
• LogD (pH = 7.4): 2.1741633
• Log P: 2.5081863
• Molar Refractivity: 119.5279 cm^3
• Polarizability: 46.246964 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.15
• LOG S: -3.67
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 9