N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide

• ChemBase ID: 644776
• Molecular Formular: C26H32N4O4S
• Molecular Mass: 496.62168
• Monoisotopic Mass: 496.21442652
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1sccc1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cccs1)CCCN1CCCC1=O)c(n2)N(C)C)OC
• InChI: InChI=1S/C26H32N4O4S/c1-28(2)25-18(16-19-20(33-3)10-11-21(34-4)24(19)27-25)17-30(26(32)22-8-6-15-35-22)14-7-13-29-12-5-9-23(29)31/h6,8,10-11,15-16H,5,7,9,12-14,17H2,1-4H3
• InChIKey: RLJPXMFKOASPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• Synonyms: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9582148
• LogD (pH = 7.4): 2.9855475
• Log P: 2.9859078
• Molar Refractivity: 138.0731 cm^3
• Polarizability: 53.1106 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.34
• LOG S: -3.3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 7