2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase ID: 469997
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C21H26N4O3/c1-14-18(19-16(26)6-3-7-17(19)28-14)21(27)23-13-15-5-4-8-22-20(15)25-11-9-24(2)10-12-25/h4-5,8H,3,6-7,9-13H2,1-2H3,(H,23,27)
• InChIKey: FGWMTVZGMIWCLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• Synonyms: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.799349
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47969297
• LogD (pH = 7.4): 1.2066103
• Log P: 1.5157632
• Molar Refractivity: 109.2443 cm^3
• Polarizability: 40.18939 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -3.08
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 4