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

• ChemBase ID: 592156
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c1(=O)n(c2c(n1CCC(C)C)ccc(c2)C(=O)O)C(C(=O)N)C
• Canonical SMILES: CC(CCn1c(=O)n(c2c1ccc(c2)C(=O)O)C(C(=O)N)C)C
• InChI: InChI=1S/C16H21N3O4/c1-9(2)6-7-18-12-5-4-11(15(21)22)8-13(12)19(16(18)23)10(3)14(17)20/h4-5,8-10H,6-7H2,1-3H3,(H2,17,20)(H,21,22)
• InChIKey: UYGOGVJOEKAOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-carbamoylethyl)-1-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 3-(1-carbamoylethyl)-1-(3-methylbutyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 3-(2-amino-1-methyl-2-oxoethyl)-1-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9749506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21016826
• LogD (pH = 7.4): -1.429547
• Log P: 1.7437141
• Molar Refractivity: 84.3057 cm^3
• Polarizability: 32.088387 Å^3
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -3.9
• Polar Surface Area: 107.32 Å^2
• Rotatable Bonds: 6