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

• ChemBase ID: 520330
• Molecular Formular: C30H35FN4O5
• Molecular Mass: 550.6211032
• Monoisotopic Mass: 550.25914846
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCN(C(=O)C)CC1)CN(C(=O)c1ccc(cc1)F)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc(cc1)F)CC1CCCO1)c(n2)N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C30H35FN4O5/c1-20(36)33-12-14-34(15-13-33)29-22(17-25-26(38-2)10-11-27(39-3)28(25)32-29)18-35(19-24-5-4-16-40-24)30(37)21-6-8-23(31)9-7-21/h6-11,17,24H,4-5,12-16,18-19H2,1-3H3
• InChIKey: KWTGUPMQDARADH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.1533153
• LogD (pH = 7.4): 3.1755388
• Log P: 3.1758296
• Molar Refractivity: 149.9246 cm^3
• Polarizability: 57.75725 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: 3.14
• LOG S: -4.79
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 6