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

• ChemBase ID: 818496
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: N(C(C(=O)O)c1ccc(OC(C)C)cc1)(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(c1ccc(cc1)OC(C)C)C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C19H24N2O3/c1-4-21(13-15-9-11-20-12-10-15)18(19(22)23)16-5-7-17(8-6-16)24-14(2)3/h5-12,14,18H,4,13H2,1-3H3,(H,22,23)
• InChIKey: KUYJUBVPUHRZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2429074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3380688
• LogD (pH = 7.4): 0.34494647
• Log P: 0.3508368
• Molar Refractivity: 93.2655 cm^3
• Polarizability: 36.45858 Å^3
• Polar Surface Area: 62.66 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: 3.12
• LOG S: -5.03
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 8