1-(3-methylbutyl)-2-oxo-3-(pyridin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 319685
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CCn1c(=O)n(c2c1ccc(c2)C(=O)O)Cc1ccccn1)C
• InChI: InChI=1S/C19H21N3O3/c1-13(2)8-10-21-16-7-6-14(18(23)24)11-17(16)22(19(21)25)12-15-5-3-4-9-20-15/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,23,24)
• InChIKey: SXQNKXIWLPJETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-2-oxo-3-(pyridin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-(3-methylbutyl)-2-oxo-3-(pyridin-2-ylmethyl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(3-methylbutyl)-2-oxo-3-(pyridin-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7421908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5550921
• LogD (pH = 7.4): -0.07350126
• Log P: 2.4446018
• Molar Refractivity: 93.8385 cm^3
• Polarizability: 35.83394 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.6
• LOG S: -3.45
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 6