1-methyl-2-[5-(5-methyl-1,2-oxazol-3-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]-1H-1,3-benzodiazole

• ChemBase ID: 858523
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1(c2nc3c(n2C)cccc3)c(nc(n1)C1CCOCC1)c1noc(c1)C
• Canonical SMILES: Cc1onc(c1)c1nc(nn1c1nc2c(n1C)cccc2)C1CCOCC1
• InChI: InChI=1S/C19H20N6O2/c1-12-11-15(23-27-12)18-21-17(13-7-9-26-10-8-13)22-25(18)19-20-14-5-3-4-6-16(14)24(19)2/h3-6,11,13H,7-10H2,1-2H3
• InChIKey: PZDXSBLDCUIFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[5-(5-methyl-1,2-oxazol-3-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-[5-(5-methyl-1,2-oxazol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-1,3-benzodiazole
• Synonyms: 1-methyl-2-[5-(5-methylisoxazol-3-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]-1H-benzimidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0
• Log P: 2.61
• LOG S: -4.09
• Polar Surface Area: 83.79 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4235148
• LogD (pH = 7.4): 3.4487295
• Log P: 3.4490614
• Molar Refractivity: 111.5707 cm^3
• Polarizability: 39.053787 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 3