ethyl 4-(8-methyl-3-{[N-(oxolan-2-ylmethyl)-1-thiophen-2-ylformamido]methyl}quinolin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 456463
• Molecular Formular: C28H34N4O4S
• Molecular Mass: 522.65896
• Monoisotopic Mass: 522.23007659
• SMILES: c1(c(CN(C(=O)c2sccc2)CC2OCCC2)cc2c(n1)c(ccc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2c(C)cccc2cc1CN(C(=O)c1cccs1)CC1CCCO1
• InChI: InChI=1S/C28H34N4O4S/c1-3-35-28(34)31-13-11-30(12-14-31)26-22(17-21-8-4-7-20(2)25(21)29-26)18-32(19-23-9-5-15-36-23)27(33)24-10-6-16-37-24/h4,6-8,10,16-17,23H,3,5,9,11-15,18-19H2,1-2H3
• InChIKey: DKRZGRBNTVLZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(8-methyl-3-{[N-(oxolan-2-ylmethyl)-1-thiophen-2-ylformamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(8-methyl-3-{[N-(oxolan-2-ylmethyl)-1-thiophen-2-ylformamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• Synonyms: ethyl 4-(8-methyl-3-{[(tetrahydro-2-furanylmethyl)(2-thienylcarbonyl)amino]methyl}-2-quinolinyl)-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4586315
• LogD (pH = 7.4): 4.7455835
• Log P: 4.750872
• Molar Refractivity: 145.0851 cm^3
• Polarizability: 56.013542 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.8
• LOG S: -7.14
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 6