1-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 563230
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCOC)Cc1c(C)cccc1
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)Cc1ccccc1C
• InChI: InChI=1S/C19H20N2O4/c1-13-5-3-4-6-15(13)12-21-17-11-14(18(22)23)7-8-16(17)20(19(21)24)9-10-25-2/h3-8,11H,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: VAMJVHYDTRRJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.973735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.549196
• LogD (pH = 7.4): -0.090030566
• Log P: 3.08391
• Molar Refractivity: 94.1801 cm^3
• Polarizability: 35.512917 Å^3
• Polar Surface Area: 70.08 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: 3.65
• LOG S: -4.8
• Polar Surface Area: 73.46 Å^2
• Rotatable Bonds: 6