1-(3-aminoazepan-1-yl)-2-(2H-1,2,3-benzotriazol-2-yl)ethan-1-one

• ChemBase ID: 736070
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(N)CCCC1
• Canonical SMILES: NC1CCCCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C14H19N5O/c15-11-5-3-4-8-18(9-11)14(20)10-19-16-12-6-1-2-7-13(12)17-19/h1-2,6-7,11H,3-5,8-10,15H2
• InChIKey: ZMSMHKKQQFMRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminoazepan-1-yl)-2-(2H-1,2,3-benzotriazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-aminoazepan-1-yl)-2-(1,2,3-benzotriazol-2-yl)ethanone
• Synonyms: 1-(2H-1,2,3-benzotriazol-2-ylacetyl)azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.261481
• LogD (pH = 7.4): -1.2612472
• Log P: 0.7181254
• Molar Refractivity: 87.0584 cm^3
• Polarizability: 30.502623 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -2.51
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 2