(3R,4S)-4-{4-[(3-chloro-4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase ID: 774013
• Molecular Formular: C18H27ClN2O3
• Molecular Mass: 354.87158
• Monoisotopic Mass: 354.17102041
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2cc(c(cc2)OCC)Cl)CCC1
• Canonical SMILES: CCOc1ccc(cc1Cl)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H27ClN2O3/c1-2-24-18-5-4-14(10-15(18)19)11-20-6-3-7-21(9-8-20)16-12-23-13-17(16)22/h4-5,10,16-17,22H,2-3,6-9,11-13H2,1H3/t16-,17-/m0/s1
• InChIKey: OTUVFYBJUCYECG-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-{4-[(3-chloro-4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-{4-[(3-chloro-4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• Synonyms: (3R*,4S*)-4-[4-(3-chloro-4-ethoxybenzyl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.74436
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0471064
• LogD (pH = 7.4): 0.730597
• Log P: 1.835835
• Molar Refractivity: 96.24 cm^3
• Polarizability: 37.90077 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.67
• LOG S: -3.06
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5