3-[2-(azepan-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 592637
• Molecular Formular: C19H25N3O5
• Molecular Mass: 375.4189
• Monoisotopic Mass: 375.17942092
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCOC)CC(=O)N1CCCCCC1
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C19H25N3O5/c1-27-11-10-21-15-7-6-14(18(24)25)12-16(15)22(19(21)26)13-17(23)20-8-4-2-3-5-9-20/h6-7,12H,2-5,8-11,13H2,1H3,(H,24,25)
• InChIKey: GGTDASNYFLVYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(azepan-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 3-[2-(azepan-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 3-(2-azepan-1-yl-2-oxoethyl)-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9728103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.27626
• LogD (pH = 7.4): -1.915114
• Log P: 1.2593431
• Molar Refractivity: 98.9695 cm^3
• Polarizability: 37.59678 Å^3
• Polar Surface Area: 90.39 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: 2.78
• LOG S: -4.31
• Polar Surface Area: 93.77 Å^2
• Rotatable Bonds: 6