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

• ChemBase ID: 350099
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c1(C(=O)N(C(C)C)CC)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C(C)C
• InChI: InChI=1S/C18H21N3O3S/c1-5-21(11(2)3)18(22)15-9-24-17(20-15)10-23-13-6-7-16-14(8-13)19-12(4)25-16/h6-9,11H,5,10H2,1-4H3
• InChIKey: IWRXNXDCVSRJGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.629261
• LogD (pH = 7.4): 2.6323898
• Log P: 2.6324298
• Molar Refractivity: 95.0974 cm^3
• Polarizability: 37.52859 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.23
• LOG S: -2.87
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6