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

• ChemBase ID: 558220
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCOC)Cc1n(cnc1)C1CCCC1
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C20H24N4O4/c1-28-9-8-22-17-7-6-14(19(25)26)10-18(17)23(20(22)27)12-16-11-21-13-24(16)15-4-2-3-5-15/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3,(H,25,26)
• InChIKey: DHBNFELQIPUDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 3-[(3-cyclopentylimidazol-4-yl)methyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 3-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9718316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0979061
• LogD (pH = 7.4): 0.107056335
• Log P: 1.1481296
• Molar Refractivity: 103.2811 cm^3
• Polarizability: 39.002857 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.52
• LOG S: -4.16
• Polar Surface Area: 91.28 Å^2
• Rotatable Bonds: 7