N-{[7-(5-propyl-1,2-oxazole-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

• ChemBase ID: 348736
• Molecular Formular: C21H24N6O3
• Molecular Mass: 408.45366
• Monoisotopic Mass: 408.19098866
• SMILES: c1(noc(c1)CCC)C(=O)N1CCc2n(c(nn2)CNC(=O)c2ccccc2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C21H24N6O3/c1-2-6-16-13-17(25-30-16)21(29)26-10-9-18-23-24-19(27(18)12-11-26)14-22-20(28)15-7-4-3-5-8-15/h3-5,7-8,13H,2,6,9-12,14H2,1H3,(H,22,28)
• InChIKey: KJKLLVMJMLBERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-propyl-1,2-oxazole-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC Traditional name: N-{[7-(5-propyl-1,2-oxazole-3-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• Synonyms: N-({7-[(5-propyl-3-isoxazolyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.068068
• LogD (pH = 7.4): 1.0681233
• Log P: 1.068124
• Molar Refractivity: 112.9269 cm^3
• Polarizability: 41.102676 Å^3
• Polar Surface Area: 106.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.13
• LOG S: -5.41
• Polar Surface Area: 106.15 Å^2
• Rotatable Bonds: 4