1-(2-ethoxyethyl)-2-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 550663
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NC1CC(NC(C1)(C)C)(C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H32N4O3/c1-6-28-10-9-25-17-8-7-14(11-16(17)23-19(25)27)18(26)22-15-12-20(2,3)24-21(4,5)13-15/h7-8,11,15,24H,6,9-10,12-13H2,1-5H3,(H,22,26)(H,23,27)
• InChIKey: QTNSIXCPWNRBQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-2-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyethyl)-2-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-2-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.741447
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6196952
• LogD (pH = 7.4): -1.1832297
• Log P: 1.6126192
• Molar Refractivity: 111.1483 cm^3
• Polarizability: 42.029987 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.66
• LOG S: -3.77
• Polar Surface Area: 88.15 Å^2
• Rotatable Bonds: 6