2-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 734482
• Molecular Formular: C13H13N5O2S
• Molecular Mass: 303.33962
• Monoisotopic Mass: 303.07899568
• SMILES: N(c1nccs1)C(=O)C(NCc1cc2c(non2)cc1)C
• Canonical SMILES: O=C(C(NCc1ccc2c(c1)non2)C)Nc1nccs1
• InChI: InChI=1S/C13H13N5O2S/c1-8(12(19)16-13-14-4-5-21-13)15-7-9-2-3-10-11(6-9)18-20-17-10/h2-6,8,15H,7H2,1H3,(H,14,16,19)
• InChIKey: CPSKUSWMVDFDHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.586827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.67438835
• LogD (pH = 7.4): 1.0539503
• Log P: 1.7057096
• Molar Refractivity: 78.9203 cm^3
• Polarizability: 30.47141 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.63
• LOG S: -2.81
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5