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

• ChemBase ID: 562286
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: c1(C(N2CCN(C(=O)C)CCC2)C(=O)O)c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(N1CCCN(CC1)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-12-5-6-15(13(2)11-12)16(17(21)22)19-8-4-7-18(9-10-19)14(3)20/h5-6,11,16H,4,7-10H2,1-3H3,(H,21,22)
• InChIKey: XUMMTLKXADLEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7276546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9600386
• LogD (pH = 7.4): -0.96916693
• Log P: -0.9600893
• Molar Refractivity: 85.6997 cm^3
• Polarizability: 32.948193 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -5.57
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3