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

• ChemBase ID: 458163
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: n1(c2c(C(=O)NC(COC)C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: COCC(NC(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C)C
• InChI: InChI=1S/C24H30N4O3/c1-15(2)23(29)27-19-11-20(24(30)25-16(3)14-31-5)22-21(12-19)26-17(4)28(22)13-18-9-7-6-8-10-18/h6-12,15-16H,13-14H2,1-5H3,(H,25,30)(H,27,29)
• InChIKey: OEXOLAHWKYLOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.302371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0352693
• LogD (pH = 7.4): 3.2521694
• Log P: 3.2558663
• Molar Refractivity: 122.4203 cm^3
• Polarizability: 47.220146 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.74
• LOG S: -5.39
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6