7-acetamido-2-(2-methoxyphenyl)-1-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 859423
• Molecular Formular: C24H25N5O3S
• Molecular Mass: 463.552
• Monoisotopic Mass: 463.16781069
• SMILES: c1(n(c2c(n1)cc(C(=O)NC(c1nc(cs1)C)C)cc2NC(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(NC(=O)C)cc(c2)C(=O)NC(c1scc(n1)C)C
• InChI: InChI=1S/C24H25N5O3S/c1-13-12-33-24(25-13)14(2)26-23(31)16-10-18(27-15(3)30)21-19(11-16)28-22(29(21)4)17-8-6-7-9-20(17)32-5/h6-12,14H,1-5H3,(H,26,31)(H,27,30)
• InChIKey: KOFJIHFFYDPYCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-acetamido-2-(2-methoxyphenyl)-1-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 7-acetamido-2-(2-methoxyphenyl)-1-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 7-(acetylamino)-2-(2-methoxyphenyl)-1-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8049335
• LogD (pH = 7.4): 2.8186905
• Log P: 2.8188725
• Molar Refractivity: 138.5015 cm^3
• Polarizability: 49.718338 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.17
• LOG S: -6.97
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 5