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

• ChemBase ID: 539128
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC(N1CCCC1)C
• Canonical SMILES: CC(N1CCCC1)CNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H24N4O3S/c1-13(24-7-3-4-8-24)10-21-20(25)17-11-27-19(23-17)12-26-15-5-6-18-16(9-15)22-14(2)28-18/h5-6,9,11,13H,3-4,7-8,10,12H2,1-2H3,(H,21,25)
• InChIKey: IAMDIFRPLNIFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.197943
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5714583
• LogD (pH = 7.4): 1.2048777
• Log P: 2.1195798
• Molar Refractivity: 106.2636 cm^3
• Polarizability: 42.009827 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.9
• LOG S: -2.89
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7