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

• ChemBase ID: 367509
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c1(C(=O)N(Cc2occc2)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C24H30N4O4/c1-27(15-19-9-6-11-32-19)24(30)20-13-18(26-23(29)17-7-4-3-5-8-17)14-21-22(20)28(16-25-21)10-12-31-2/h6,9,11,13-14,16-17H,3-5,7-8,10,12,15H2,1-2H3,(H,26,29)
• InChIKey: UUWXJZUUFPIWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.296531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8030493
• LogD (pH = 7.4): 2.869197
• Log P: 2.8701293
• Molar Refractivity: 122.8492 cm^3
• Polarizability: 47.12209 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.2
• LOG S: -5.1
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 7