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

• ChemBase ID: 736505
• Molecular Formular: C20H23N3O4S
• Molecular Mass: 401.47932
• Monoisotopic Mass: 401.14092723
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCCCC1COCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCCCC1COCC1
• InChI: InChI=1S/C20H23N3O4S/c1-13-22-16-9-15(4-5-18(16)28-13)26-12-19-23-17(11-27-19)20(24)21-7-2-3-14-6-8-25-10-14/h4-5,9,11,14H,2-3,6-8,10,12H2,1H3,(H,21,24)
• InChIKey: IBOVZJZGJLCJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217943
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1417494
• LogD (pH = 7.4): 2.1448724
• Log P: 2.1449184
• Molar Refractivity: 104.1792 cm^3
• Polarizability: 41.196514 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.84
• LOG S: -2.84
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8