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

• ChemBase ID: 338006
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H19N3O2S/c1-9(2)12-7-11(18-20-12)15(19)16-8-14-17-10-5-3-4-6-13(10)21-14/h7,9H,3-6,8H2,1-2H3,(H,16,19)
• InChIKey: YOUKPPSDKZWDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.77
• LOG S: -3.79
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.7996454
• LogD (pH = 7.4): 2.8000445
• Log P: 2.8000565
• Molar Refractivity: 81.3929 cm^3
• Polarizability: 30.355682 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.154228
• H Acceptors: 3
• H Donor: 1