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

• ChemBase ID: 450307
• Molecular Formular: C31H33N3O4S
• Molecular Mass: 543.67642
• Monoisotopic Mass: 543.21917755
• SMILES: n1c(c(CN(C(=O)c2cc(c(cc2)OC)OC)CCCN2C(=O)CCC2)cc2c1ccc(c2)C)c1sccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N(Cc1cc2cc(C)ccc2nc1c1cccs1)CCCN1CCCC1=O
• InChI: InChI=1S/C31H33N3O4S/c1-21-9-11-25-23(17-21)18-24(30(32-25)28-7-5-16-39-28)20-34(15-6-14-33-13-4-8-29(33)35)31(36)22-10-12-26(37-2)27(19-22)38-3/h5,7,9-12,16-19H,4,6,8,13-15,20H2,1-3H3
• InChIKey: WNEJQGFTUTXMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC Traditional name: 3,4-dimethoxy-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• Synonyms: 3,4-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: 60.994713 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: 4.95
• LOG S: -5.62
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8