1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase ID: 721385
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: c12c(CN3CCC(O)(CO)CCC3)cccc1non2
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C14H19N3O3/c18-10-14(19)5-2-7-17(8-6-14)9-11-3-1-4-12-13(11)16-20-15-12/h1,3-4,18-19H,2,5-10H2
• InChIKey: CBKCNDQYIWCZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(hydroxymethyl)azepan-4-ol
• Synonyms: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(hydroxymethyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.836434
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7083547
• LogD (pH = 7.4): -1.0103427
• Log P: 0.33375424
• Molar Refractivity: 75.2283 cm^3
• Polarizability: 29.74102 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.07
• LOG S: -0.28
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 3