1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethylazepan-4-amine

• ChemBase ID: 426872
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: c12c(CN3CCC(N(C)C)CCC3)cccc1non2
• Canonical SMILES: CN(C1CCCN(CC1)Cc1cccc2c1non2)C
• InChI: InChI=1S/C15H22N4O/c1-18(2)13-6-4-9-19(10-8-13)11-12-5-3-7-14-15(12)17-20-16-14/h3,5,7,13H,4,6,8-11H2,1-2H3
• InChIKey: YLRAODUYVRUMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethylazepan-4-amine
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethylazepan-4-amine
• Synonyms: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethylazepan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.7404377
• LogD (pH = 7.4): -1.3782212
• Log P: 1.8088341
• Molar Refractivity: 80.7732 cm^3
• Polarizability: 31.877813 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.83
• LOG S: -1.76
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3