N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-chloro-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 748348
• Molecular Formular: C30H35ClN4O5
• Molecular Mass: 567.0757
• Monoisotopic Mass: 566.22959792
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCN(C(=O)C)CC1)CN(C(=O)c1cc(Cl)ccc1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cccc(c1)Cl)CC1CCCO1)c(n2)N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C30H35ClN4O5/c1-20(36)33-11-13-34(14-12-33)29-22(17-25-26(38-2)9-10-27(39-3)28(25)32-29)18-35(19-24-8-5-15-40-24)30(37)21-6-4-7-23(31)16-21/h4,6-7,9-10,16-17,24H,5,8,11-15,18-19H2,1-3H3
• InChIKey: ASJUSNBZYKZDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-chloro-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-3-chloro-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-3-chloro-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.614658
• LogD (pH = 7.4): 3.6368814
• Log P: 3.6371725
• Molar Refractivity: 154.513 cm^3
• Polarizability: 59.961044 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.71
• LOG S: -5.25
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 6