3-[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase ID: 737303
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(c2n(nc(n2)CCOC)C2CCN(CC2)C)c2c(oc1C)CCCC2=O
• Canonical SMILES: COCCc1nn(c(n1)c1c(C)oc2c1C(=O)CCC2)C1CCN(CC1)C
• InChI: InChI=1S/C20H28N4O3/c1-13-18(19-15(25)5-4-6-16(19)27-13)20-21-17(9-12-26-3)22-24(20)14-7-10-23(2)11-8-14/h14H,4-12H2,1-3H3
• InChIKey: GCOIXDDCHWDALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC Traditional name: 3-[5-(2-methoxyethyl)-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• Synonyms: 3-[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.182265
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.242997
• LogD (pH = 7.4): 0.54854524
• Log P: 1.4478083
• Molar Refractivity: 126.4287 cm^3
• Polarizability: 39.77382 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.9
• LOG S: -2.53
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5