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

• ChemBase ID: 443539
• Molecular Formular: C24H32N6O3
• Molecular Mass: 452.54928
• Monoisotopic Mass: 452.25358891
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C24H32N6O3/c1-16-13-25-21(27-16)14-29(2)24(32)19-11-18(28-23(31)17-7-5-4-6-8-17)12-20-22(19)30(15-26-20)9-10-33-3/h11-13,15,17H,4-10,14H2,1-3H3,(H,25,27)(H,28,31)
• InChIKey: KMGYWIJKOJVEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.217968
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2006562
• LogD (pH = 7.4): 1.8758137
• Log P: 1.8959492
• Molar Refractivity: 127.3316 cm^3
• Polarizability: 48.83822 Å^3
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.12
• LOG S: -5.6
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 7