N,2,3,6-tetramethyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]quinoline-4-carboxamide

• ChemBase ID: 340355
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)c(ccc3)C)C)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N(Cc1[nH]c3c(n1)cccc3C)C)c(c(n2)C)C
• InChI: InChI=1S/C23H24N4O/c1-13-9-10-18-17(11-13)21(15(3)16(4)24-18)23(28)27(5)12-20-25-19-8-6-7-14(2)22(19)26-20/h6-11H,12H2,1-5H3,(H,25,26)
• InChIKey: XRUAKRBGUAHJAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,3,6-tetramethyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]quinoline-4-carboxamide
• IUPAC Traditional name: N,2,3,6-tetramethyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]quinoline-4-carboxamide
• Synonyms: N,2,3,6-tetramethyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8256552
• LogD (pH = 7.4): 4.1773043
• Log P: 4.184425
• Molar Refractivity: 111.4163 cm^3
• Polarizability: 44.494957 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.76
• LOG S: -6.24
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3