2-[ethyl(2-methoxyethyl)amino]-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase ID: 703421
• Molecular Formular: C16H25NO4
• Molecular Mass: 295.374
• Monoisotopic Mass: 295.17835829
• SMILES: C(=O)(C(c1ccc(OC(C)C)cc1)N(CCOC)CC)O
• Canonical SMILES: COCCN(C(c1ccc(cc1)OC(C)C)C(=O)O)CC
• InChI: InChI=1S/C16H25NO4/c1-5-17(10-11-20-4)15(16(18)19)13-6-8-14(9-7-13)21-12(2)3/h6-9,12,15H,5,10-11H2,1-4H3,(H,18,19)
• InChIKey: RFTIQKOIWGAJDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl(2-methoxyethyl)amino]-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC Traditional name: [ethyl(2-methoxyethyl)amino](4-isopropoxyphenyl)acetic acid
• Synonyms: [ethyl(2-methoxyethyl)amino](4-isopropoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5115597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19895731
• LogD (pH = 7.4): -0.20349
• Log P: -0.1989973
• Molar Refractivity: 81.8533 cm^3
• Polarizability: 32.147926 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -4.57
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 9