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

• ChemBase ID: 664993
• Molecular Formular: C25H22ClN3O4S
• Molecular Mass: 495.97788
• Monoisotopic Mass: 495.10195488
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)c1cc(Cl)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)C)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C25H22ClN3O4S/c1-15-27-21(13-34-15)25(30)29(6-7-31-2)12-18-8-17-10-22-23(33-14-32-22)11-20(17)28-24(18)16-4-3-5-19(26)9-16/h3-5,8-11,13H,6-7,12,14H2,1-2H3
• InChIKey: OTPDYCAGGDBJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.532924
• LogD (pH = 7.4): 4.534433
• Log P: 4.534452
• Molar Refractivity: 129.1202 cm^3
• Polarizability: 52.24347 Å^3
• Polar Surface Area: 73.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.71
• LOG S: -4.23
• Polar Surface Area: 73.78 Å^2
• Rotatable Bonds: 6