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

• ChemBase ID: 570756
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC1CCOCC1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NC1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1-21-16-3-2-13(17(23)19-14-4-8-24-9-5-14)12-15(16)20-18(21)22-6-10-25-11-7-22/h2-3,12,14H,4-11H2,1H3,(H,19,23)
• InChIKey: VELJNPXEGLWUOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.762625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9358825
• LogD (pH = 7.4): 1.090069
• Log P: 1.0924759
• Molar Refractivity: 95.2922 cm^3
• Polarizability: 36.880013 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -2.1
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3