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

• ChemBase ID: 332268
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: n1c(n(c2c1cc(C(=O)N(C1CCCCC1)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)N(C1CCCCC1)C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H32N4O3/c1-5-23-27-20-15-17(26(32)29(2)18-11-7-6-8-12-18)16-21(24(20)30(23)3)28-25(31)19-13-9-10-14-22(19)33-4/h9-10,13-16,18H,5-8,11-12H2,1-4H3,(H,28,31)
• InChIKey: TUOFONZBTIHSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.423582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.130093
• LogD (pH = 7.4): 4.3348236
• Log P: 4.3382573
• Molar Refractivity: 130.8155 cm^3
• Polarizability: 50.13542 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.35
• LOG S: -6.46
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4