2-({4-[3-(3-chlorophenoxy)azetidine-1-carbonyl]phenyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 439535
• Molecular Formular: C19H21ClN2O3
• Molecular Mass: 360.83464
• Monoisotopic Mass: 360.12407022
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)CC(C1)Oc1cc(Cl)ccc1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CC(C1)Oc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H21ClN2O3/c1-21(9-10-23)16-7-5-14(6-8-16)19(24)22-12-18(13-22)25-17-4-2-3-15(20)11-17/h2-8,11,18,23H,9-10,12-13H2,1H3
• InChIKey: UQRRZHJKIOTOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[3-(3-chlorophenoxy)azetidine-1-carbonyl]phenyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({4-[3-(3-chlorophenoxy)azetidine-1-carbonyl]phenyl}(methyl)amino)ethanol
• Synonyms: 2-[(4-{[3-(3-chlorophenoxy)azetidin-1-yl]carbonyl}phenyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.579821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.825424
• LogD (pH = 7.4): 2.8255153
• Log P: 2.8255165
• Molar Refractivity: 98.7089 cm^3
• Polarizability: 37.39533 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.72
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6