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

• ChemBase ID: 535694
• Molecular Formular: C28H28N2O3S
• Molecular Mass: 472.59852
• Monoisotopic Mass: 472.18206377
• SMILES: N(C(=O)c1nc2c(cc1)cccc2)(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C28H28N2O3S/c31-28(27-13-12-22-7-1-2-11-26(22)29-27)30(20-24-9-4-15-32-24)19-21-6-3-8-23(18-21)33-16-14-25-10-5-17-34-25/h1-3,5-8,10-13,17-18,24H,4,9,14-16,19-20H2
• InChIKey: XTFBXGPPYCWJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.7261457
• LogD (pH = 7.4): 5.7261496
• Log P: 5.72615
• Molar Refractivity: 134.1775 cm^3
• Polarizability: 52.913616 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: -6.15
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9