2-({5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}(propan-2-yl)amino)ethan-1-ol

• ChemBase ID: 852351
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: n1c(noc1c1cnc(N(C(C)C)CCO)cc1)c1cc(Cl)ccc1
• Canonical SMILES: OCCN(c1ccc(cn1)c1onc(n1)c1cccc(c1)Cl)C(C)C
• InChI: InChI=1S/C18H19ClN4O2/c1-12(2)23(8-9-24)16-7-6-14(11-20-16)18-21-17(22-25-18)13-4-3-5-15(19)10-13/h3-7,10-12,24H,8-9H2,1-2H3
• InChIKey: MEYDFPVOZXJSLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}(propan-2-yl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}(isopropyl)amino)ethanol
• Synonyms: 2-[{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}(isopropyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.576035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3523784
• LogD (pH = 7.4): 4.4268117
• Log P: 4.4278526
• Molar Refractivity: 120.0365 cm^3
• Polarizability: 37.931065 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.86
• LOG S: -4.83
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 5