N-({7-[3-(prop-2-en-1-yloxy)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

• ChemBase ID: 337404
• Molecular Formular: C24H25N5O3
• Molecular Mass: 431.487
• Monoisotopic Mass: 431.19573969
• SMILES: n12c(nnc1CCN(C(=O)c1cc(OCC=C)ccc1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C24H25N5O3/c1-2-15-32-20-10-6-9-19(16-20)24(31)28-12-11-21-26-27-22(29(21)14-13-28)17-25-23(30)18-7-4-3-5-8-18/h2-10,16H,1,11-15,17H2,(H,25,30)
• InChIKey: RFNJMOZWACIVOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[3-(prop-2-en-1-yloxy)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• IUPAC Traditional name: N-({7-[3-(prop-2-en-1-yloxy)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• Synonyms: N-({7-[3-(allyloxy)benzoyl]-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): 1.7245984
• LogD (pH = 7.4): 1.7246537
• Log P: 1.7246544
• Molar Refractivity: 123.2081 cm^3
• Polarizability: 45.562107 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.03
• LOG S: -5.88
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7