N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(trifluoromethyl)benzamide

• ChemBase ID: 439283
• Molecular Formular: C29H28F3N3O5
• Molecular Mass: 555.5449296
• Monoisotopic Mass: 555.19810567
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCOCC1)CN(C(=O)c1c(C(F)(F)F)cccc1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccccc1C(F)(F)F)Cc1ccco1)c(n2)N1CCOCC1)OC
• InChI: InChI=1S/C29H28F3N3O5/c1-37-24-9-10-25(38-2)26-22(24)16-19(27(33-26)34-11-14-39-15-12-34)17-35(18-20-6-5-13-40-20)28(36)21-7-3-4-8-23(21)29(30,31)32/h3-10,13,16H,11-12,14-15,17-18H2,1-2H3
• InChIKey: WBHQBTUHVOJIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{[5,8-dimethoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-(trifluoromethyl)benzamide
• Synonyms: N-{[5,8-dimethoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.963063
• LogD (pH = 7.4): 4.9843144
• Log P: 4.9845924
• Molar Refractivity: 143.1839 cm^3
• Polarizability: 54.041206 Å^3
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.36
• LOG S: -5.51
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 6