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

• ChemBase ID: 529778
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c1(=O)n(c2c(n1CCC=C)cc(C(=O)O)cc2)CC1CC1
• Canonical SMILES: C=CCCn1c(=O)n(c2c1cc(cc2)C(=O)O)CC1CC1
• InChI: InChI=1S/C16H18N2O3/c1-2-3-8-17-14-9-12(15(19)20)6-7-13(14)18(16(17)21)10-11-4-5-11/h2,6-7,9,11H,1,3-5,8,10H2,(H,19,20)
• InChIKey: PZBLIHIDLAOCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9772325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.162127
• LogD (pH = 7.4): -0.47850358
• Log P: 2.6934793
• Molar Refractivity: 79.3425 cm^3
• Polarizability: 29.860659 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -4.21
• Polar Surface Area: 64.23 Å^2
• Rotatable Bonds: 6