N-cyclohexyl-2-ethyl-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 858018
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: n1c(n(c2c1cc(C(=O)NC1CCCCC1)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)NC1CCCCC1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H30N4O3/c1-4-22-27-19-14-16(24(30)26-17-10-6-5-7-11-17)15-20(23(19)29(22)2)28-25(31)18-12-8-9-13-21(18)32-3/h8-9,12-15,17H,4-7,10-11H2,1-3H3,(H,26,30)(H,28,31)
• InChIKey: DHMBZDSUOSLVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-ethyl-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-cyclohexyl-2-ethyl-7-(2-methoxybenzamido)-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-cyclohexyl-2-ethyl-7-[(2-methoxybenzoyl)amino]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.427072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.901008
• LogD (pH = 7.4): 4.1110325
• Log P: 4.114581
• Molar Refractivity: 125.9188 cm^3
• Polarizability: 48.293053 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.83
• LOG S: -6.56
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4