2-(methylamino)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

• ChemBase ID: 519014
• Molecular Formular: C12H19N3OS
• Molecular Mass: 253.36376
• Monoisotopic Mass: 253.12488324
• SMILES: n1c(sc2c1CCCC2)C(NC(=O)CNC)C
• Canonical SMILES: CNCC(=O)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C12H19N3OS/c1-8(14-11(16)7-13-2)12-15-9-5-3-4-6-10(9)17-12/h8,13H,3-7H2,1-2H3,(H,14,16)
• InChIKey: LMHVWBHSHYSIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(methylamino)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• Synonyms: N~2~-methyl-N~1~-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.946589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7854575
• LogD (pH = 7.4): -0.22820807
• Log P: 1.1856445
• Molar Refractivity: 68.1353 cm^3
• Polarizability: 26.537567 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.8
• LOG S: -2.59
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4