N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase ID: 567966
• Molecular Formular: C25H26ClN5O2
• Molecular Mass: 463.95924
• Monoisotopic Mass: 463.17750278
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C25H26ClN5O2/c1-30-6-8-31(9-7-30)21-4-2-17(3-5-21)25(32)29-15-22-11-19-10-18(12-23(26)24(19)33-22)20-13-27-16-28-14-20/h2-5,10,12-14,16,22H,6-9,11,15H2,1H3,(H,29,32)
• InChIKey: XGXOOOYSLQQJMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methylpiperazin-1-yl)benzamide
• Synonyms: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(4-methyl-1-piperazinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.666151
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.83011156
• LogD (pH = 7.4): 2.552821
• Log P: 3.0741904
• Molar Refractivity: 130.6491 cm^3
• Polarizability: 50.410717 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -5.66
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5