2-{[2-(1H-imidazol-1-yl)ethyl](methyl)amino}-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase ID: 659544
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: n1cn(cc1)CCN(C(C(=O)O)c1ccc(OC(C)C)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(N(CCn1cncc1)C)C(=O)O)C
• InChI: InChI=1S/C17H23N3O3/c1-13(2)23-15-6-4-14(5-7-15)16(17(21)22)19(3)10-11-20-9-8-18-12-20/h4-9,12-13,16H,10-11H2,1-3H3,(H,21,22)
• InChIKey: HAOHYENXWLIHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1H-imidazol-1-yl)ethyl](methyl)amino}-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC Traditional name: {[2-(imidazol-1-yl)ethyl](methyl)amino}(4-isopropoxyphenyl)acetic acid
• Synonyms: [[2-(1H-imidazol-1-yl)ethyl](methyl)amino](4-isopropoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3006613
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1006882
• LogD (pH = 7.4): -0.5425152
• Log P: -0.5132827
• Molar Refractivity: 88.0017 cm^3
• Polarizability: 34.102413 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: 2.91
• LOG S: -6.07
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8