2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}-2-(3-propoxyphenyl)acetic acid

• ChemBase ID: 636485
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: n1c([nH]cc1C)CN(C(c1cc(OCCC)ccc1)C(=O)O)C
• Canonical SMILES: CCCOc1cccc(c1)C(N(Cc1[nH]cc(n1)C)C)C(=O)O
• InChI: InChI=1S/C17H23N3O3/c1-4-8-23-14-7-5-6-13(9-14)16(17(21)22)20(3)11-15-18-10-12(2)19-15/h5-7,9-10,16H,4,8,11H2,1-3H3,(H,18,19)(H,21,22)
• InChIKey: CAQCBZOSJAWLET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}-2-(3-propoxyphenyl)acetic acid
• IUPAC Traditional name: {methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}(3-propoxyphenyl)acetic acid
• Synonyms: {methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}(3-propoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8617935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.33808976
• LogD (pH = 7.4): -0.702173
• Log P: 0.33908725
• Molar Refractivity: 87.6523 cm^3
• Polarizability: 34.1052 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.52
• LOG S: -6.59
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 8