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

• ChemBase ID: 696320
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: c1(oc2c(c1)cccc2)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C18H24N2O3/c21-17-13-22-12-16(17)20-7-3-6-19(8-9-20)11-15-10-14-4-1-2-5-18(14)23-15/h1-2,4-5,10,16-17,21H,3,6-9,11-13H2/t16-,17-/m0/s1
• InChIKey: NYNIYPQFVYOXGG-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9960767
• LogD (pH = 7.4): -0.2816555
• Log P: 1.1117781
• Molar Refractivity: 88.942 cm^3
• Polarizability: 36.028137 Å^3
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -2.32
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 3