2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid

• ChemBase ID: 571354
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: c1(C(N2CCCCCC2)C(=O)O)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C16H23NO4/c1-20-12-7-8-13(14(11-12)21-2)15(16(18)19)17-9-5-3-4-6-10-17/h7-8,11,15H,3-6,9-10H2,1-2H3,(H,18,19)
• InChIKey: HHMLIZGYQSJKPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: azepan-1-yl(2,4-dimethoxyphenyl)acetic acid
• Synonyms: azepan-1-yl(2,4-dimethoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3065879
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14576153
• LogD (pH = 7.4): -0.15013008
• Log P: -0.14577295
• Molar Refractivity: 80.1 cm^3
• Polarizability: 31.408932 Å^3
• Polar Surface Area: 59.0 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: 2.88
• LOG S: -5.87
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5