N-(adamantan-1-yl)-5-cyclohexaneamido-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 795573
• Molecular Formular: C28H38N4O3
• Molecular Mass: 478.62632
• Monoisotopic Mass: 478.2943911
• SMILES: c1(C(=O)NC23CC4CC(C2)CC(C3)C4)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C28H38N4O3/c1-35-8-7-32-17-29-24-13-22(30-26(33)21-5-3-2-4-6-21)12-23(25(24)32)27(34)31-28-14-18-9-19(15-28)11-20(10-18)16-28/h12-13,17-21H,2-11,14-16H2,1H3,(H,30,33)(H,31,34)
• InChIKey: HMQVECKMCLFZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.283206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.883693
• LogD (pH = 7.4): 3.9521713
• Log P: 3.95314
• Molar Refractivity: 136.5658 cm^3
• Polarizability: 53.205574 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.98
• LOG S: -6.67
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6