2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethan-1-one

• ChemBase ID: 849533
• Molecular Formular: C17H23ClN4O
• Molecular Mass: 334.84372
• Monoisotopic Mass: 334.15603906
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C17H23ClN4O/c1-21(2)13-5-3-4-8-22(11-13)17(23)10-16-19-14-7-6-12(18)9-15(14)20-16/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,19,20)/t13-/m0/s1
• InChIKey: SMSXGROPHPZWRX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]ethanone
• Synonyms: (3S)-1-[(5-chloro-1H-benzimidazol-2-yl)acetyl]-N,N-dimethylazepan-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.86131096
• LogD (pH = 7.4): 0.83942765
• Log P: 2.448029
• Molar Refractivity: 92.005 cm^3
• Polarizability: 36.92907 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -3.68
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3