2-methyl-6-{5-[(oxan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}-1,3-benzothiazole

• ChemBase ID: 416266
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: n1(c(ncn1)COCC1OCCCC1)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1ncnc1COCC1CCCCO1
• InChI: InChI=1S/C17H20N4O2S/c1-12-20-15-6-5-13(8-16(15)24-12)21-17(18-11-19-21)10-22-9-14-4-2-3-7-23-14/h5-6,8,11,14H,2-4,7,9-10H2,1H3
• InChIKey: XEAWZOPMSNMZSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{5-[(oxan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-methyl-6-{5-[(oxan-2-ylmethoxy)methyl]-1,2,4-triazol-1-yl}-1,3-benzothiazole
• Synonyms: 2-methyl-6-{5-[(tetrahydro-2H-pyran-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4443126
• LogD (pH = 7.4): 2.4478905
• Log P: 2.4479363
• Molar Refractivity: 92.855 cm^3
• Polarizability: 37.113262 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.35
• LOG S: -3.72
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 5