N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide

• ChemBase ID: 684732
• Molecular Formular: C28H34N4O4S
• Molecular Mass: 522.65896
• Monoisotopic Mass: 522.23007659
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1sccc1C)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C28H34N4O4S/c1-20-8-16-37-26(20)28(34)32(11-4-10-30-9-3-5-25(30)33)19-22-17-21-6-7-23(35-2)18-24(21)29-27(22)31-12-14-36-15-13-31/h6-8,16-18H,3-5,9-15,19H2,1-2H3
• InChIKey: UEQDBFHUIPYPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• Synonyms: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9594321
• LogD (pH = 7.4): 3.4273117
• Log P: 3.4385
• Molar Refractivity: 145.7256 cm^3
• Polarizability: 55.98851 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.21
• LOG S: -3.93
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 8