4-acetyl-N-(1H-1,2,3-benzotriazol-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 411175
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: C(=O)(Nc1c2nn[nH]c2ccc1)N1CCN(C(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C14H18N6O2/c1-10(21)19-6-3-7-20(9-8-19)14(22)15-11-4-2-5-12-13(11)17-18-16-12/h2,4-5H,3,6-9H2,1H3,(H,15,22)(H,16,17,18)
• InChIKey: MZEXVBRSIIFLOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-(1H-1,2,3-benzotriazol-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-acetyl-N-(1H-1,2,3-benzotriazol-4-yl)-1,4-diazepane-1-carboxamide
• Synonyms: 4-acetyl-N-1H-1,2,3-benzotriazol-4-yl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.488632
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21366324
• LogD (pH = 7.4): -0.24640581
• Log P: -0.21322721
• Molar Refractivity: 82.5779 cm^3
• Polarizability: 31.337452 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.29
• LOG S: -2.47
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 1