4-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase ID: 846268
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1n(cc(n1)c1cc2c(OC(C2)(C)C)cc1)C1CC(=O)N(C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)n1nnc(c1)c1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H24N4O3/c1-19(2)10-14-8-13(4-5-17(14)26-19)16-12-23(21-20-16)15-9-18(24)22(11-15)6-7-25-3/h4-5,8,12,15H,6-7,9-11H2,1-3H3
• InChIKey: KGKFNEQHFBWRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2,3-triazol-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
• Synonyms: 4-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.829346
• LogD (pH = 7.4): 1.8293468
• Log P: 1.8293468
• Molar Refractivity: 108.0567 cm^3
• Polarizability: 38.50854 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.46
• LOG S: -3.05
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5