7-chloro-9-oxo-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-9H-fluorene-1-carboxamide

• ChemBase ID: 855777
• Molecular Formular: C20H14ClN3O3
• Molecular Mass: 379.79646
• Monoisotopic Mass: 379.072369
• SMILES: C1(=O)c2c(c3c1cc(cc3)Cl)cccc2C(=O)NCCc1cc(=O)[nH]cn1
• Canonical SMILES: Clc1ccc2c(c1)C(=O)c1c2cccc1C(=O)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C20H14ClN3O3/c21-11-4-5-13-14-2-1-3-15(18(14)19(26)16(13)8-11)20(27)22-7-6-12-9-17(25)24-10-23-12/h1-5,8-10H,6-7H2,(H,22,27)(H,23,24,25)
• InChIKey: ZRNXBLIYKZHBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-9-oxo-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-9H-fluorene-1-carboxamide
• IUPAC Traditional name: 7-chloro-9-oxo-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]fluorene-1-carboxamide
• Synonyms: 7-chloro-9-oxo-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-9H-fluorene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.431177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9607917
• LogD (pH = 7.4): 1.9572934
• Log P: 1.9608563
• Molar Refractivity: 103.3177 cm^3
• Polarizability: 39.32352 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -4.47
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 4