N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide

• ChemBase ID: 703326
• Molecular Formular: C28H24ClFN2O4
• Molecular Mass: 506.9525632
• Monoisotopic Mass: 506.14086316
• SMILES: n1c(c(CN(C(=O)Cc2ccc(F)cc2)CCOC)cc2c1cc1c(c2)OCO1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)Cc1ccc(cc1)F)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C28H24ClFN2O4/c1-34-10-9-32(27(33)11-18-5-7-23(30)8-6-18)16-21-12-20-14-25-26(36-17-35-25)15-24(20)31-28(21)19-3-2-4-22(29)13-19/h2-8,12-15H,9-11,16-17H2,1H3
• InChIKey: UDJUUIYRCHFFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
• Synonyms: N-{[6-(3-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.488086
• LogD (pH = 7.4): 5.4895926
• Log P: 5.4896116
• Molar Refractivity: 134.1109 cm^3
• Polarizability: 54.39725 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.58
• LOG S: -5.49
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 7