3-fluoro-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 496187
• Molecular Formular: C27H25FN2O2S
• Molecular Mass: 460.5630032
• Monoisotopic Mass: 460.16207727
• SMILES: n1c(c(CN(C(=O)c2cc(F)ccc2)CC2OCCC2)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc(c1)F)CC1CCCO1)c1cccs1
• InChI: InChI=1S/C27H25FN2O2S/c1-18-9-10-19-14-21(26(29-24(19)13-18)25-8-4-12-33-25)16-30(17-23-7-3-11-32-23)27(31)20-5-2-6-22(28)15-20/h2,4-6,8-10,12-15,23H,3,7,11,16-17H2,1H3
• InChIKey: YOTIHJNQBIKUJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-fluoro-N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 3-fluoro-N-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0373135
• LogD (pH = 7.4): 6.0382895
• Log P: 6.038302
• Molar Refractivity: 128.6301 cm^3
• Polarizability: 51.4085 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.82
• LOG S: -7.09
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6