N-(1H-1,3-benzodiazol-2-ylmethyl)-6-ethyl-N,2-dimethylquinoline-4-carboxamide

• ChemBase ID: 679777
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)cccc3)C)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H22N4O/c1-4-15-9-10-18-16(12-15)17(11-14(2)23-18)22(27)26(3)13-21-24-19-7-5-6-8-20(19)25-21/h5-12H,4,13H2,1-3H3,(H,24,25)
• InChIKey: FKFYOHLNQIYXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-6-ethyl-N,2-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-6-ethyl-N,2-dimethylquinoline-4-carboxamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-6-ethyl-N,2-dimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.469118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4728084
• LogD (pH = 7.4): 3.6002228
• Log P: 3.602151
• Molar Refractivity: 105.9349 cm^3
• Polarizability: 42.810352 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.37
• LOG S: -5.8
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4