[1-(azepan-1-yl)propan-2-yl](2,1,3-benzoxadiazol-5-ylmethyl)amine

• ChemBase ID: 865864
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: c12c(non1)ccc(c2)CNC(CN1CCCCCC1)C
• Canonical SMILES: CC(CN1CCCCCC1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C16H24N4O/c1-13(12-20-8-4-2-3-5-9-20)17-11-14-6-7-15-16(10-14)19-21-18-15/h6-7,10,13,17H,2-5,8-9,11-12H2,1H3
• InChIKey: PYVZLAHUVKMDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(azepan-1-yl)propan-2-yl](2,1,3-benzoxadiazol-5-ylmethyl)amine
• IUPAC Traditional name: [1-(azepan-1-yl)propan-2-yl](2,1,3-benzoxadiazol-5-ylmethyl)amine
• Synonyms: (2-azepan-1-yl-1-methylethyl)(2,1,3-benzoxadiazol-5-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0614548
• LogD (pH = 7.4): 0.39912975
• Log P: 2.6117716
• Molar Refractivity: 84.5637 cm^3
• Polarizability: 33.721718 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -2.9
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5