2-[(2-hydroxyethyl)(propyl)amino]-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase ID: 358805
• Molecular Formular: C16H25NO4
• Molecular Mass: 295.374
• Monoisotopic Mass: 295.17835829
• SMILES: C(=O)(C(c1ccc(OC(C)C)cc1)N(CCO)CCC)O
• Canonical SMILES: CCCN(C(c1ccc(cc1)OC(C)C)C(=O)O)CCO
• InChI: InChI=1S/C16H25NO4/c1-4-9-17(10-11-18)15(16(19)20)13-5-7-14(8-6-13)21-12(2)3/h5-8,12,15,18H,4,9-11H2,1-3H3,(H,19,20)
• InChIKey: UXXCTRIXEFVAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5092804
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32056332
• LogD (pH = 7.4): -0.32257763
• Log P: -0.32059482
• Molar Refractivity: 81.6261 cm^3
• Polarizability: 32.07625 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -4.49
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 9