5-acetamido-1-ethyl-N-(2-methoxyethyl)-2-(3-methoxyphenyl)-N-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 314537
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: c1(n(c2c(C(=O)N(CCOC)C)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COCCN(C(=O)c1cc(NC(=O)C)cc2c1n(CC)c(n2)c1cccc(c1)OC)C
• InChI: InChI=1S/C23H28N4O4/c1-6-27-21-19(23(29)26(3)10-11-30-4)13-17(24-15(2)28)14-20(21)25-22(27)16-8-7-9-18(12-16)31-5/h7-9,12-14H,6,10-11H2,1-5H3,(H,24,28)
• InChIKey: IWSSUYRRQSFNQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-1-ethyl-N-(2-methoxyethyl)-2-(3-methoxyphenyl)-N-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-acetamido-3-ethyl-N-(2-methoxyethyl)-2-(3-methoxyphenyl)-N-methyl-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(acetylamino)-1-ethyl-N-(2-methoxyethyl)-2-(3-methoxyphenyl)-N-methyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.591167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1764123
• LogD (pH = 7.4): 2.1955638
• Log P: 2.1958144
• Molar Refractivity: 130.9569 cm^3
• Polarizability: 46.80408 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.98
• LOG S: -4.61
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5