2-(6-methoxypyridin-3-yl)-2-[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]acetic acid

• ChemBase ID: 410506
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: n1c(noc1C(C)C)CN(C(C(=O)O)c1cnc(cc1)OC)C
• Canonical SMILES: COc1ccc(cn1)C(N(Cc1noc(n1)C(C)C)C)C(=O)O
• InChI: InChI=1S/C15H20N4O4/c1-9(2)14-17-11(18-23-14)8-19(3)13(15(20)21)10-5-6-12(22-4)16-7-10/h5-7,9,13H,8H2,1-4H3,(H,20,21)
• InChIKey: DLASQQVHBPPTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxypyridin-3-yl)-2-[methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amino]acetic acid
• IUPAC Traditional name: {[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}(6-methoxypyridin-3-yl)acetic acid
• Synonyms: [[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino](6-methoxypyridin-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6834037
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.50037783
• LogD (pH = 7.4): -1.0772164
• Log P: 1.5319262
• Molar Refractivity: 83.4319 cm^3
• Polarizability: 31.587732 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.21
• LOG S: -5.49
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 7