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

• ChemBase ID: 866262
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c1(=O)n(c2c(n1CCC(C)C)ccc(c2)C(=O)O)CCC(=O)N
• Canonical SMILES: CC(CCn1c(=O)n(c2c1ccc(c2)C(=O)O)CCC(=O)N)C
• InChI: InChI=1S/C16H21N3O4/c1-10(2)5-7-18-12-4-3-11(15(21)22)9-13(12)19(16(18)23)8-6-14(17)20/h3-4,9-10H,5-8H2,1-2H3,(H2,17,20)(H,21,22)
• InChIKey: UIHZOVWDLFBPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.977532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11910232
• LogD (pH = 7.4): -1.7598525
• Log P: 1.4119626
• Molar Refractivity: 84.5112 cm^3
• Polarizability: 32.08893 Å^3
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -3.73
• Polar Surface Area: 107.32 Å^2
• Rotatable Bonds: 7