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

• ChemBase ID: 624185
• Molecular Formular: C24H30N4O3S
• Molecular Mass: 454.585
• Monoisotopic Mass: 454.20386184
• SMILES: c1(C(=O)NC(c2sccc2)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C24H30N4O3S/c1-16(21-9-6-12-32-21)26-24(30)19-13-18(27-23(29)17-7-4-3-5-8-17)14-20-22(19)28(15-25-20)10-11-31-2/h6,9,12-17H,3-5,7-8,10-11H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: WESFBQZSYQARDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.271333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8464217
• LogD (pH = 7.4): 3.9146974
• Log P: 3.915663
• Molar Refractivity: 126.8703 cm^3
• Polarizability: 48.907787 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.24
• LOG S: -6.52
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7