1-methyl-2-(morpholin-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 488863
• Molecular Formular: C15H17F3N4O2
• Molecular Mass: 342.3162896
• Monoisotopic Mass: 342.13036046
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC(F)(F)F)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCC(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-21-12-3-2-10(13(23)19-9-15(16,17)18)8-11(12)20-14(21)22-4-6-24-7-5-22/h2-3,8H,4-7,9H2,1H3,(H,19,23)
• InChIKey: ZVPGLBXGDSBYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(morpholin-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-methyl-2-(morpholin-4-yl)-N-(2,2,2-trifluoroethyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-methyl-2-(4-morpholinyl)-N-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.549604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9307386
• LogD (pH = 7.4): 2.0839968
• Log P: 2.086386
• Molar Refractivity: 82.2668 cm^3
• Polarizability: 30.713629 Å^3
• Polar Surface Area: 59.39 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: 1.6
• LOG S: -3.06
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4