N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 631747
• Molecular Formular: C17H19N3O2S
• Molecular Mass: 329.41666
• Monoisotopic Mass: 329.11979786
• SMILES: c1(C(=O)N(Cc2nc3c(s2)cccc3)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C17H19N3O2S/c1-11(2)8-12-9-14(22-19-12)17(21)20(3)10-16-18-13-6-4-5-7-15(13)23-16/h4-7,9,11H,8,10H2,1-3H3
• InChIKey: HLQYTCJSRBODJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-3-isobutyl-N-methyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0570927
• LogD (pH = 7.4): 3.0571434
• Log P: 3.0571442
• Molar Refractivity: 89.6276 cm^3
• Polarizability: 35.01398 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.3
• LOG S: -3.57
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5