2-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 440722
• Molecular Formular: C15H15N3O3S
• Molecular Mass: 317.3629
• Monoisotopic Mass: 317.08341236
• SMILES: c1(C(=O)Nc2nc3c(s2)cc(cc3)OC)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)Nc1nc2c(s1)cc(cc2)OC)C
• InChI: InChI=1S/C15H15N3O3S/c1-4-12-16-8(2)13(21-12)14(19)18-15-17-10-6-5-9(20-3)7-11(10)22-15/h5-7H,4H2,1-3H3,(H,17,18,19)
• InChIKey: IVXQUSNBQCNRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: 2-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -4.01
• Polar Surface Area: 77.25 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.6513195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5487685
• LogD (pH = 7.4): 2.5464919
• Log P: 2.5487986
• Molar Refractivity: 82.8447 cm^3
• Polarizability: 32.146347 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4