6-methyl-4-oxo-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-4H-pyran-2-carboxamide

• ChemBase ID: 842531
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CNC(=O)c1cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C18H19N3O3/c1-11(2)21-15-7-5-4-6-14(15)20-17(21)10-19-18(23)16-9-13(22)8-12(3)24-16/h4-9,11H,10H2,1-3H3,(H,19,23)
• InChIKey: PCOQZXKLLHFYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-4H-pyran-2-carboxamide
• IUPAC Traditional name: N-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-6-methyl-4-oxopyran-2-carboxamide
• Synonyms: N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.82095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8336514
• LogD (pH = 7.4): 1.9173787
• Log P: 1.918569
• Molar Refractivity: 92.693 cm^3
• Polarizability: 35.577805 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.31
• Polar Surface Area: 77.13 Å^2
• Rotatable Bonds: 4