(3S)-1-(2,1,3-benzoxadiazole-5-carbonyl)-N,N-dimethylazepan-3-amine

• ChemBase ID: 738339
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: c1(C(=O)N2C[C@@H](N(C)C)CCCC2)cc2c(non2)cc1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1ccc2c(c1)non2)C
• InChI: InChI=1S/C15H20N4O2/c1-18(2)12-5-3-4-8-19(10-12)15(20)11-6-7-13-14(9-11)17-21-16-13/h6-7,9,12H,3-5,8,10H2,1-2H3/t12-/m0/s1
• InChIKey: QLMMLTNVNIBPPW-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(2,1,3-benzoxadiazole-5-carbonyl)-N,N-dimethylazepan-3-amine
• IUPAC Traditional name: (3S)-1-(2,1,3-benzoxadiazole-5-carbonyl)-N,N-dimethylazepan-3-amine
• Synonyms: (3S)-1-(2,1,3-benzoxadiazol-5-ylcarbonyl)-N,N-dimethylazepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6503774
• LogD (pH = 7.4): -0.0564991
• Log P: 1.5500387
• Molar Refractivity: 80.8379 cm^3
• Polarizability: 31.33643 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.69
• LOG S: -1.89
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2