1-benzyl-2-methyl-5-(2-methylpropanamido)-N-[3-(methylsulfanyl)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 436770
• Molecular Formular: C24H30N4O2S
• Molecular Mass: 438.5856
• Monoisotopic Mass: 438.20894722
• SMILES: n1(c2c(C(=O)NCCCSC)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CSCCCNC(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C
• InChI: InChI=1S/C24H30N4O2S/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: QFIQNASGZUCOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.299787
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.672184
• LogD (pH = 7.4): 3.8907685
• Log P: 3.894503
• Molar Refractivity: 128.7953 cm^3
• Polarizability: 49.594692 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.57
• LOG S: -6.32
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7