N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)quinoline-2-carboxamide

• ChemBase ID: 652967
• Molecular Formular: C28H28N2O3S
• Molecular Mass: 472.59852
• Monoisotopic Mass: 472.18206377
• SMILES: N(C(=O)c1nc2c(cc1)cccc2)(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C28H28N2O3S/c31-28(27-11-10-23-6-1-2-9-26(23)29-27)30(19-25-8-4-14-32-25)18-22-5-3-7-24(17-22)33-15-12-21-13-16-34-20-21/h1-3,5-7,9-11,13,16-17,20,25H,4,8,12,14-15,18-19H2
• InChIKey: TYMQIHFMGOUAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)quinoline-2-carboxamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)quinoline-2-carboxamide
• Synonyms: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.593706
• LogD (pH = 7.4): 5.5937104
• Log P: 5.5937104
• Molar Refractivity: 134.283 cm^3
• Polarizability: 52.910397 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.47
• LOG S: -6.11
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9