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

• ChemBase ID: 356717
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: c1(n(c2c(C(=O)NCC(O)CC)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: CCC(CNC(=O)c1cc(NC(=O)C)cc2c1n(CC)c(n2)c1cccc(c1)OC)O
• InChI: InChI=1S/C23H28N4O4/c1-5-17(29)13-24-23(30)19-11-16(25-14(3)28)12-20-21(19)27(6-2)22(26-20)15-8-7-9-18(10-15)31-4/h7-12,17,29H,5-6,13H2,1-4H3,(H,24,30)(H,25,28)
• InChIKey: FDLVNDOQGCYNEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.530811
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2480123
• LogD (pH = 7.4): 2.2678494
• Log P: 2.268109
• Molar Refractivity: 130.2518 cm^3
• Polarizability: 46.73139 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.41
• LOG S: -5.48
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5