(2S)-2-({[7-chloro-2-(2-phenoxyethoxy)quinolin-3-yl]methyl}amino)-3-(1H-imidazol-4-yl)propan-1-ol

• ChemBase ID: 778114
• Molecular Formular: C24H25ClN4O3
• Molecular Mass: 452.9333
• Monoisotopic Mass: 452.16151836
• SMILES: n1c(c(cc2c1cc(cc2)Cl)CN[C@@H](Cc1nc[nH]c1)CO)OCCOc1ccccc1
• Canonical SMILES: OC[C@H](Cc1c[nH]cn1)NCc1cc2ccc(cc2nc1OCCOc1ccccc1)Cl
• InChI: InChI=1S/C24H25ClN4O3/c25-19-7-6-17-10-18(13-27-21(15-30)12-20-14-26-16-28-20)24(29-23(17)11-19)32-9-8-31-22-4-2-1-3-5-22/h1-7,10-11,14,16,21,27,30H,8-9,12-13,15H2,(H,26,28)/t21-/m0/s1
• InChIKey: MZDSSTOJNBTIGM-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[7-chloro-2-(2-phenoxyethoxy)quinolin-3-yl]methyl}amino)-3-(1H-imidazol-4-yl)propan-1-ol
• IUPAC Traditional name: (2S)-2-({[7-chloro-2-(2-phenoxyethoxy)quinolin-3-yl]methyl}amino)-3-(1H-imidazol-4-yl)propan-1-ol
• Synonyms: (2S)-2-({[7-chloro-2-(2-phenoxyethoxy)-3-quinolinyl]methyl}amino)-3-(1H-imidazol-4-yl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.313767
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.47606483
• LogD (pH = 7.4): 2.6407764
• Log P: 3.6682825
• Molar Refractivity: 123.0681 cm^3
• Polarizability: 49.277832 Å^3
• Polar Surface Area: 92.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.19
• LOG S: -4.1
• Polar Surface Area: 92.29 Å^2
• Rotatable Bonds: 11