2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid

• ChemBase ID: 728260
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(=O)C)CCN(C(c2cc(ccc2)CC)C(=O)O)CCC1
• Canonical SMILES: CCc1cccc(c1)C(N1CCCN(CC1)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-3-14-6-4-7-15(12-14)16(17(21)22)19-9-5-8-18(10-11-19)13(2)20/h4,6-7,12,16H,3,5,8-11H2,1-2H3,(H,21,22)
• InChIKey: QXUBINZVADGERA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6972824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0257874
• LogD (pH = 7.4): -1.0411872
• Log P: -1.0257725
• Molar Refractivity: 85.2595 cm^3
• Polarizability: 33.02345 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -5.62
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4