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

• ChemBase ID: 372119
• Molecular Formular: C31H33N3O4S
• Molecular Mass: 543.67642
• Monoisotopic Mass: 543.21917755
• SMILES: C(=O)(c1c(OC)cccc1OC)N(Cc1c(nc2c(c1)cc(cc2)C)c1sccc1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cccc(c1C(=O)N(Cc1cc2cc(C)ccc2nc1c1cccs1)CCCN1CCCC1=O)OC
• InChI: InChI=1S/C31H33N3O4S/c1-21-12-13-24-22(18-21)19-23(30(32-24)27-10-6-17-39-27)20-34(16-7-15-33-14-5-11-28(33)35)31(36)29-25(37-2)8-4-9-26(29)38-3/h4,6,8-10,12-13,17-19H,5,7,11,14-16,20H2,1-3H3
• InChIKey: FEUDOTCLJZMKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC Traditional name: 2,6-dimethoxy-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• Synonyms: 2,6-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: 60.998005 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: -4.77
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8