2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}-2-(3-methoxyphenyl)acetic acid

• ChemBase ID: 848467
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(n(ccn1)CC)CN(C(c1cc(OC)ccc1)C(=O)O)C
• Canonical SMILES: COc1cccc(c1)C(N(Cc1nccn1CC)C)C(=O)O
• InChI: InChI=1S/C16H21N3O3/c1-4-19-9-8-17-14(19)11-18(2)15(16(20)21)12-6-5-7-13(10-12)22-3/h5-10,15H,4,11H2,1-3H3,(H,20,21)
• InChIKey: OBNMGHARVMHIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}-2-(3-methoxyphenyl)acetic acid
• IUPAC Traditional name: {[(1-ethylimidazol-2-yl)methyl](methyl)amino}(3-methoxyphenyl)acetic acid
• Synonyms: [[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino](3-methoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.773098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24323013
• LogD (pH = 7.4): -0.8663512
• Log P: 0.25422758
• Molar Refractivity: 83.4335 cm^3
• Polarizability: 32.262215 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -5.85
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7