(1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine

• ChemBase ID: 387921
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: Cc1nn(c(n1)[C@H](Cc1c[nH]cn1)N)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H18N6O2/c1-10-20-16(13(17)6-11-8-18-9-19-11)22(21-10)12-2-3-14-15(7-12)24-5-4-23-14/h2-3,7-9,13H,4-6,17H2,1H3,(H,18,19)/t13-/m0/s1
• InChIKey: NXXLZSSOKOJFCF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-4-yl)ethanamine
• Synonyms: (1S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.331789
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.348139
• LogD (pH = 7.4): -0.06382862
• Log P: 0.6342023
• Molar Refractivity: 88.4659 cm^3
• Polarizability: 34.1418 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.59
• LOG S: -1.08
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 4