N-(1,3-benzothiazol-6-yl)-2-(morpholin-3-yl)acetamide

• ChemBase ID: 515153
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: n1csc2c1ccc(c2)NC(=O)CC1NCCOC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)scn2)CC1COCCN1
• InChI: InChI=1S/C13H15N3O2S/c17-13(6-10-7-18-4-3-14-10)16-9-1-2-11-12(5-9)19-8-15-11/h1-2,5,8,10,14H,3-4,6-7H2,(H,16,17)
• InChIKey: ZLPCDNNGIKGMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-6-yl)-2-(morpholin-3-yl)acetamide
• IUPAC Traditional name: N-(1,3-benzothiazol-6-yl)-2-(morpholin-3-yl)acetamide
• Synonyms: N-1,3-benzothiazol-6-yl-2-(3-morpholinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.695622
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3507358
• LogD (pH = 7.4): 0.36592415
• Log P: 0.93791205
• Molar Refractivity: 73.5701 cm^3
• Polarizability: 29.358791 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.23
• LOG S: -2.34
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3