N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide

• ChemBase ID: 457405
• Molecular Formular: C29H28ClN3O2S
• Molecular Mass: 518.06952
• Monoisotopic Mass: 517.15907583
• SMILES: n1c(c(CN(C(=O)c2sccc2)CCCN2C(=O)CCC2)cc2c1cc(cc2)Cl)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1cccs1)CCCN1CCCC1=O
• InChI: InChI=1S/C29H28ClN3O2S/c1-20-6-2-7-22(16-20)28-23(17-21-10-11-24(30)18-25(21)31-28)19-33(29(35)26-8-4-15-36-26)14-5-13-32-12-3-9-27(32)34/h2,4,6-8,10-11,15-18H,3,5,9,12-14,19H2,1H3
• InChIKey: ODJUVULAGVGPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• Synonyms: N-{[7-chloro-2-(3-methylphenyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.748632
• LogD (pH = 7.4): 5.7492824
• Log P: 5.7492905
• Molar Refractivity: 145.0148 cm^3
• Polarizability: 57.82776 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.72
• LOG S: -5.59
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 8