5-cyclohexaneamido-N-[2-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 426188
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCCc1occc1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCCc1ccco1
• InChI: InChI=1S/C24H30N4O4/c1-31-13-11-28-16-26-21-15-18(27-23(29)17-6-3-2-4-7-17)14-20(22(21)28)24(30)25-10-9-19-8-5-12-32-19/h5,8,12,14-17H,2-4,6-7,9-11,13H2,1H3,(H,25,30)(H,27,29)
• InChIKey: TZYQUDXEQOYTSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclohexaneamido-N-[2-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-cyclohexaneamido-N-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(cyclohexylcarbonyl)amino]-N-[2-(2-furyl)ethyl]-1-(2-methoxyethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.275447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.63618
• LogD (pH = 7.4): 2.7054322
• Log P: 2.706413
• Molar Refractivity: 122.8179 cm^3
• Polarizability: 47.123806 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.59
• LOG S: -5.94
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 8