2-[4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenoxy]propanoic acid

• ChemBase ID: 359539
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: n1(c(ncc1)C)CCN(Cc1ccc(OC(C(=O)O)C)cc1)C
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)CN(CCn1ccnc1C)C
• InChI: InChI=1S/C17H23N3O3/c1-13(17(21)22)23-16-6-4-15(5-7-16)12-19(3)10-11-20-9-8-18-14(20)2/h4-9,13H,10-12H2,1-3H3,(H,21,22)
• InChIKey: PFGRJQDUPOZKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenoxy]propanoic acid
• IUPAC Traditional name: 2-[4-({methyl[2-(2-methylimidazol-1-yl)ethyl]amino}methyl)phenoxy]propanoic acid
• Synonyms: 2-[4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenoxy]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2499456
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.660322
• LogD (pH = 7.4): -0.6644221
• Log P: -0.645142
• Molar Refractivity: 88.0236 cm^3
• Polarizability: 34.027397 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -4.87
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8