2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1-propylcyclobutyl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 853424
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC1(CCC1)CCC
• Canonical SMILES: CCCC1(CCC1)CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C21H25N3O3S/c1-3-7-21(8-4-9-21)13-22-20(25)17-11-27-19(24-17)12-26-15-5-6-18-16(10-15)23-14(2)28-18/h5-6,10-11H,3-4,7-9,12-13H2,1-2H3,(H,22,25)
• InChIKey: CVGOFMROJKEWFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1-propylcyclobutyl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1-propylcyclobutyl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[(1-propylcyclobutyl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.210747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.767678
• LogD (pH = 7.4): 3.770801
• Log P: 3.770847
• Molar Refractivity: 106.4278 cm^3
• Polarizability: 42.318443 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.31
• LOG S: -4.94
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8