2-(2-ethoxypyridin-3-yl)-2-(4-phenyl-1,4-diazepan-1-yl)acetic acid

• ChemBase ID: 590003
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(C(N2CCN(c3ccccc3)CCC2)C(=O)O)c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(N1CCCN(CC1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-2-26-19-17(10-6-11-21-19)18(20(24)25)23-13-7-12-22(14-15-23)16-8-4-3-5-9-16/h3-6,8-11,18H,2,7,12-15H2,1H3,(H,24,25)
• InChIKey: MFVLIUBCTKRLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxypyridin-3-yl)-2-(4-phenyl-1,4-diazepan-1-yl)acetic acid
• IUPAC Traditional name: (2-ethoxypyridin-3-yl)(4-phenyl-1,4-diazepan-1-yl)acetic acid
• Synonyms: (2-ethoxypyridin-3-yl)(4-phenyl-1,4-diazepan-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5883864
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.25268024
• LogD (pH = 7.4): 0.23108827
• Log P: 0.25277415
• Molar Refractivity: 101.213 cm^3
• Polarizability: 38.722767 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.18
• LOG S: -6.58
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6