N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide

• ChemBase ID: 380702
• Molecular Formular: C28H29ClFN3O3
• Molecular Mass: 509.9995632
• Monoisotopic Mass: 509.1881477
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCCN2C(=O)CCC2)cc2c1cc(cc2)F)c1cc(Cl)ccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCO1)CCCN1CCCC1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C28H29ClFN3O3/c29-22-6-1-5-20(16-22)27-21(15-19-9-10-23(30)17-24(19)31-27)18-33(28(35)25-7-3-14-36-25)13-4-12-32-11-2-8-26(32)34/h1,5-6,9-10,15-17,25H,2-4,7-8,11-14,18H2
• InChIKey: LNRRKMRQZDKUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide
• Synonyms: N-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.908016
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0549603
• LogD (pH = 7.4): 4.0551453
• Log P: 4.0551476
• Molar Refractivity: 136.3693 cm^3
• Polarizability: 54.988087 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.61
• LOG S: -4.57
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8