2-(azepan-1-yl)-2-[4-(2-methoxyethoxy)phenyl]acetic acid

• ChemBase ID: 645509
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: N1(C(C(=O)O)c2ccc(cc2)OCCOC)CCCCCC1
• Canonical SMILES: COCCOc1ccc(cc1)C(N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C17H25NO4/c1-21-12-13-22-15-8-6-14(7-9-15)16(17(19)20)18-10-4-2-3-5-11-18/h6-9,16H,2-5,10-13H2,1H3,(H,19,20)
• InChIKey: NDTGTJZRTFYDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-2-[4-(2-methoxyethoxy)phenyl]acetic acid
• IUPAC Traditional name: azepan-1-yl[4-(2-methoxyethoxy)phenyl]acetic acid
• Synonyms: azepan-1-yl[4-(2-methoxyethoxy)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3671855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.035742924
• LogD (pH = 7.4): -0.036746256
• Log P: -0.03575319
• Molar Refractivity: 84.6803 cm^3
• Polarizability: 33.262604 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -5.86
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7