N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 842869
• Molecular Formular: C12H16F3N3O
• Molecular Mass: 275.2701496
• Monoisotopic Mass: 275.12454681
• SMILES: C(c1cnc(NCC2CNCCOC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)NCC1CNCCOC1)(F)F
• InChI: InChI=1S/C12H16F3N3O/c13-12(14,15)10-1-2-11(18-7-10)17-6-9-5-16-3-4-19-8-9/h1-2,7,9,16H,3-6,8H2,(H,17,18)
• InChIKey: HKJIZBSZPBSBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2732456
• LogD (pH = 7.4): -0.9353684
• Log P: 1.1715395
• Molar Refractivity: 66.7384 cm^3
• Polarizability: 24.269835 Å^3
• Polar Surface Area: 46.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.61
• LOG S: -1.57
• Polar Surface Area: 46.18 Å^2
• Rotatable Bonds: 3