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

• ChemBase ID: 535303
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: n1c(onc1C(C)C)c1cnc(NCC(O)COCC)cc1
• Canonical SMILES: CCOCC(CNc1ccc(cn1)c1onc(n1)C(C)C)O
• InChI: InChI=1S/C15H22N4O3/c1-4-21-9-12(20)8-17-13-6-5-11(7-16-13)15-18-14(10(2)3)19-22-15/h5-7,10,12,20H,4,8-9H2,1-3H3,(H,16,17)
• InChIKey: AZGNWOTUTSUOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.090728
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9729135
• LogD (pH = 7.4): 2.089593
• Log P: 2.091315
• Molar Refractivity: 95.7065 cm^3
• Polarizability: 31.948826 Å^3
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.37
• LOG S: -3.46
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 8