2-[2-fluoro-6-(propan-2-yloxy)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)acetic acid

• ChemBase ID: 489196
• Molecular Formular: C17H25FN2O3
• Molecular Mass: 324.3904032
• Monoisotopic Mass: 324.18492089
• SMILES: c1(c(OC(C)C)cccc1F)C(N1CCN(CCC1)C)C(=O)O
• Canonical SMILES: CN1CCCN(CC1)C(c1c(F)cccc1OC(C)C)C(=O)O
• InChI: InChI=1S/C17H25FN2O3/c1-12(2)23-14-7-4-6-13(18)15(14)16(17(21)22)20-9-5-8-19(3)10-11-20/h4,6-7,12,16H,5,8-11H2,1-3H3,(H,21,22)
• InChIKey: MBYADTFKMJDILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-6-(propan-2-yloxy)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
• IUPAC Traditional name: (2-fluoro-6-isopropoxyphenyl)(4-methyl-1,4-diazepan-1-yl)acetic acid
• Synonyms: (2-fluoro-6-isopropoxyphenyl)(4-methyl-1,4-diazepan-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3093512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.50546485
• LogD (pH = 7.4): -0.47386885
• Log P: -0.46369144
• Molar Refractivity: 87.1931 cm^3
• Polarizability: 33.772743 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -5.85
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5