1-benzyl-N-(butan-2-yl)-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 386810
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: n1(c2c(C(=O)NC(CC)C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CCC(NC(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C)C
• InChI: InChI=1S/C24H30N4O2/c1-6-16(4)25-24(30)20-12-19(27-23(29)15(2)3)13-21-22(20)28(17(5)26-21)14-18-10-8-7-9-11-18/h7-13,15-16H,6,14H2,1-5H3,(H,25,30)(H,27,29)
• InChIKey: ZKOUOKYDXPUVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-(butan-2-yl)-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 3-benzyl-2-methyl-6-(2-methylpropanamido)-N-(sec-butyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 1-benzyl-N-(sec-butyl)-5-(isobutyrylamino)-2-methyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.303596
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9609034
• LogD (pH = 7.4): 4.1784606
• Log P: 4.1821723
• Molar Refractivity: 120.6494 cm^3
• Polarizability: 46.538357 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.74
• LOG S: -5.99
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5