4-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1,3-oxazole-5-carboxamide

• ChemBase ID: 628515
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: c12nc(sc1CCCC2NC(=O)c1c(nco1)C)C
• Canonical SMILES: Cc1nc2c(s1)CCCC2NC(=O)c1ocnc1C
• InChI: InChI=1S/C13H15N3O2S/c1-7-12(18-6-14-7)13(17)16-9-4-3-5-10-11(9)15-8(2)19-10/h6,9H,3-5H2,1-2H3,(H,16,17)
• InChIKey: DRMGKTFMQUHZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1,3-oxazole-5-carboxamide
• Synonyms: 4-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.035764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8993604
• LogD (pH = 7.4): 0.90200603
• Log P: 0.90204895
• Molar Refractivity: 71.146 cm^3
• Polarizability: 26.698925 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -3.5
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 2