(2R)-2-[({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)amino]-2-phenylethan-1-ol

• ChemBase ID: 495949
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: n1cn(cc1)CCOc1c(CN[C@H](c2ccccc2)CO)cccc1OC
• Canonical SMILES: OC[C@@H](c1ccccc1)NCc1cccc(c1OCCn1cncc1)OC
• InChI: InChI=1S/C21H25N3O3/c1-26-20-9-5-8-18(21(20)27-13-12-24-11-10-22-16-24)14-23-19(15-25)17-6-3-2-4-7-17/h2-11,16,19,23,25H,12-15H2,1H3/t19-/m0/s1
• InChIKey: VNNLRFSRXBRNFQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)amino]-2-phenylethan-1-ol
• IUPAC Traditional name: (2R)-2-[({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)amino]-2-phenylethanol
• Synonyms: (2R)-2-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}amino)-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.026577
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.685757
• LogD (pH = 7.4): 1.5068741
• Log P: 2.217317
• Molar Refractivity: 104.748 cm^3
• Polarizability: 40.792213 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -1.99
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 10