N-cyclohexyl-1-(2-ethoxyethyl)-2-oxo-N-propyl-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 816794
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(C1CCCCC1)CCC)cc2)CCOCC
• Canonical SMILES: CCCN(C(=O)c1ccc2c(c1)[nH]c(=O)n2CCOCC)C1CCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-3-12-23(17-8-6-5-7-9-17)20(25)16-10-11-19-18(15-16)22-21(26)24(19)13-14-27-4-2/h10-11,15,17H,3-9,12-14H2,1-2H3,(H,22,26)
• InChIKey: IQBQPOAKHNLKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-1-(2-ethoxyethyl)-2-oxo-N-propyl-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-cyclohexyl-1-(2-ethoxyethyl)-2-oxo-N-propyl-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-cyclohexyl-1-(2-ethoxyethyl)-2-oxo-N-propyl-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4768343
• LogD (pH = 7.4): 3.4768326
• Log P: 3.4768345
• Molar Refractivity: 108.0614 cm^3
• Polarizability: 40.501114 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.69
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 8