5-cyclohexaneamido-N-(furan-2-ylmethyl)-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 709862
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCc1occc1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C23H28N4O4/c1-30-11-9-27-15-25-20-13-17(26-22(28)16-6-3-2-4-7-16)12-19(21(20)27)23(29)24-14-18-8-5-10-31-18/h5,8,10,12-13,15-16H,2-4,6-7,9,11,14H2,1H3,(H,24,29)(H,26,28)
• InChIKey: DQYICVZOJKGLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259338
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5769892
• LogD (pH = 7.4): 2.6454842
• Log P: 2.6464534
• Molar Refractivity: 117.9525 cm^3
• Polarizability: 45.283546 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.46
• LOG S: -5.54
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 7