(3R,4S)-4-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase ID: 357708
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c12c(CN3CCN([C@@H]4[C@@H](O)COC4)CCC3)cccc1non2
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C16H22N4O3/c21-15-11-22-10-14(15)20-6-2-5-19(7-8-20)9-12-3-1-4-13-16(12)18-23-17-13/h1,3-4,14-15,21H,2,5-11H2/t14-,15-/m0/s1
• InChIKey: GYKKAOKLWNPOIX-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol
• Synonyms: (3R*,4S*)-4-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744365
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.773101
• LogD (pH = 7.4): -1.021017
• Log P: 0.38267627
• Molar Refractivity: 86.3002 cm^3
• Polarizability: 34.294704 Å^3
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.15
• LOG S: -1.5
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 3