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

• ChemBase ID: 535913
• Molecular Formular: C27H32N4O4S
• Molecular Mass: 508.63238
• Monoisotopic Mass: 508.21442652
• SMILES: c1(c(CN(C(=O)c2occc2)CCCN2C(=O)CCC2)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccco1)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C27H32N4O4S/c1-36-22-8-7-20-17-21(26(28-23(20)18-22)30-12-15-34-16-13-30)19-31(27(33)24-5-3-14-35-24)11-4-10-29-9-2-6-25(29)32/h3,5,7-8,14,17-18H,2,4,6,9-13,15-16,19H2,1H3
• InChIKey: LXRDVLDXYRVJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.728188
• LogD (pH = 7.4): 2.8564165
• Log P: 2.8583324
• Molar Refractivity: 142.4811 cm^3
• Polarizability: 54.7991 Å^3
• Polar Surface Area: 79.12 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: 3.38
• LOG S: -4.16
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 8