1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-1,4-diazepan-5-one

• ChemBase ID: 365186
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C13H15N5O2/c19-12-5-7-17(8-6-14-12)13(20)9-18-15-10-3-1-2-4-11(10)16-18/h1-4H,5-9H2,(H,14,19)
• InChIKey: KPULAWTYRYQOAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[2-(1,2,3-benzotriazol-2-yl)acetyl]-1,4-diazepan-5-one
• Synonyms: 1-(2H-1,2,3-benzotriazol-2-ylacetyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Polarizability: 28.358885 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.080739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43481988
• LogD (pH = 7.4): -0.43481955
• Log P: -0.43481946
• Molar Refractivity: 82.8303 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: -0.27
• LOG S: -2.27