5-cyclohexaneamido-N-[(3-fluoro-4-methylphenyl)methyl]-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 414200
• Molecular Formular: C26H31FN4O3
• Molecular Mass: 466.5477432
• Monoisotopic Mass: 466.23801909
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCc1cc(c(cc1)C)F
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C26H31FN4O3/c1-17-8-9-18(12-22(17)27)15-28-26(33)21-13-20(30-25(32)19-6-4-3-5-7-19)14-23-24(21)31(16-29-23)10-11-34-2/h8-9,12-14,16,19H,3-7,10-11,15H2,1-2H3,(H,28,33)(H,30,32)
• InChIKey: SQNZIWXKSSVAPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.273733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1726394
• LogD (pH = 7.4): 4.2413573
• Log P: 4.24233
• Molar Refractivity: 130.8192 cm^3
• Polarizability: 49.83382 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: 4.93
• LOG S: -7.1
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7