2-(2-ethoxypyridin-3-yl)-2-[methyl({[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetic acid

• ChemBase ID: 323080
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: n1c(noc1CN(C(c1c(nccc1)OCC)C(=O)O)C)C(C)C
• Canonical SMILES: CCOc1ncccc1C(N(Cc1onc(n1)C(C)C)C)C(=O)O
• InChI: InChI=1S/C16H22N4O4/c1-5-23-15-11(7-6-8-17-15)13(16(21)22)20(4)9-12-18-14(10(2)3)19-24-12/h6-8,10,13H,5,9H2,1-4H3,(H,21,22)
• InChIKey: SSDWNWAVKUAVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxypyridin-3-yl)-2-[methyl({[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetic acid
• IUPAC Traditional name: (2-ethoxypyridin-3-yl)({[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino})acetic acid
• Synonyms: (2-ethoxypyridin-3-yl)[[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4823604
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9160683
• LogD (pH = 7.4): -0.6858592
• Log P: 1.8248547
• Molar Refractivity: 88.1805 cm^3
• Polarizability: 33.415825 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.74
• LOG S: -6.05
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 8