3-(but-3-en-1-yl)-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 549857
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: c1(=O)n(c2c(n1CCOC)ccc(c2)C(=O)O)CCC=C
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)CCC=C
• InChI: InChI=1S/C15H18N2O4/c1-3-4-7-16-13-10-11(14(18)19)5-6-12(13)17(15(16)20)8-9-21-2/h3,5-6,10H,1,4,7-9H2,2H3,(H,18,19)
• InChIKey: WLRSTPQSCKQYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-3-en-1-yl)-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 3-(but-3-en-1-yl)-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 3-but-3-en-1-yl-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9746735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33211446
• LogD (pH = 7.4): -1.3074895
• Log P: 1.8659266
• Molar Refractivity: 78.444 cm^3
• Polarizability: 29.46578 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -3.52
• Polar Surface Area: 73.46 Å^2
• Rotatable Bonds: 7