2,4-dimethoxy-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

• ChemBase ID: 512308
• Molecular Formular: C31H33N3O4S
• Molecular Mass: 543.67642
• Monoisotopic Mass: 543.21917755
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)cc(cc3)C)c2sccc2)CCCN2C(=O)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N(Cc1cc2cc(C)ccc2nc1c1cccs1)CCCN1CCCC1=O
• InChI: InChI=1S/C31H33N3O4S/c1-21-9-12-26-22(17-21)18-23(30(32-26)28-7-5-16-39-28)20-34(15-6-14-33-13-4-8-29(33)35)31(36)25-11-10-24(37-2)19-27(25)38-3/h5,7,9-12,16-19H,4,6,8,13-15,20H2,1-3H3
• InChIKey: XSMOUOPEBLUYIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC Traditional name: 2,4-dimethoxy-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• Synonyms: 2,4-dimethoxy-N-{[6-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6935983
• LogD (pH = 7.4): 4.694163
• Log P: 4.69417
• Molar Refractivity: 153.1364 cm^3
• Polarizability: 60.9953 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.3
• LOG S: -5.63
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8