2-(2,5-dimethoxyphenyl)-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase ID: 626782
• Molecular Formular: C32H35N3O4S
• Molecular Mass: 557.703
• Monoisotopic Mass: 557.23482762
• SMILES: n1c(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)CCCN2C(=O)CCC2)cc2c1ccc(c2)C)c1sccc1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N(Cc1cc2cc(C)ccc2nc1c1cccs1)CCCN1CCCC1=O)OC
• InChI: InChI=1S/C32H35N3O4S/c1-22-9-11-27-23(17-22)18-25(32(33-27)29-7-5-16-40-29)21-35(15-6-14-34-13-4-8-30(34)36)31(37)20-24-19-26(38-2)10-12-28(24)39-3/h5,7,9-12,16-19H,4,6,8,13-15,20-21H2,1-3H3
• InChIKey: JLUBICAQSIWWPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• Synonyms: 2-(2,5-dimethoxyphenyl)-N-{[6-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6737633
• LogD (pH = 7.4): 4.6743283
• Log P: 4.6743355
• Molar Refractivity: 157.1878 cm^3
• Polarizability: 63.055836 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.93
• LOG S: -5.84
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 9