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

• ChemBase ID: 329969
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: n1(c2c(C(=O)NCCCOC)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: COCCCNC(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C
• InChI: InChI=1S/C24H30N4O3/c1-16(2)23(29)27-19-13-20(24(30)25-11-8-12-31-4)22-21(14-19)26-17(3)28(22)15-18-9-6-5-7-10-18/h5-7,9-10,13-14,16H,8,11-12,15H2,1-4H3,(H,25,30)(H,27,29)
• InChIKey: OOTNSDODVSEWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.299752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6769464
• LogD (pH = 7.4): 2.8955166
• Log P: 2.899251
• Molar Refractivity: 122.8669 cm^3
• Polarizability: 47.220173 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.75
• LOG S: -5.26
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7