1-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]azepan-4-amine

• ChemBase ID: 317583
• Molecular Formular: C15H17F3N4O
• Molecular Mass: 326.3168896
• Monoisotopic Mass: 326.13544584
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1CCC(N)CCC1)c2)C(F)(F)F
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O/c16-15(17,18)14-20-11-4-3-9(8-12(11)21-14)13(23)22-6-1-2-10(19)5-7-22/h3-4,8,10H,1-2,5-7,19H2,(H,20,21)
• InChIKey: UOUFMKGRHWBFRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]azepan-4-amine
• IUPAC Traditional name: 1-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]azepan-4-amine
• Synonyms: 1-{[2-(trifluoromethyl)-1H-benzimidazol-5-yl]carbonyl}-4-azepanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.713193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4780016
• LogD (pH = 7.4): -0.95146084
• Log P: 0.12544933
• Molar Refractivity: 79.3176 cm^3
• Polarizability: 30.388172 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.66
• LOG S: -2.14
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2