4-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 787160
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1c([nH]nc1Cc1ccccc1)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H20N4O/c1-2-6-15(7-3-1)12-18-20-19(22-21-18)14-23-10-11-24-17-9-5-4-8-16(17)13-23/h1-9H,10-14H2,(H,20,21,22)
• InChIKey: YODAKRNDODWCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(5-benzyl-2H-1,2,4-triazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5830793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1406188
• LogD (pH = 7.4): 3.1934257
• Log P: 3.4102845
• Molar Refractivity: 95.2423 cm^3
• Polarizability: 36.041306 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -3.21
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4