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

• ChemBase ID: 500968
• Molecular Formular: C25H21ClN2O4S
• Molecular Mass: 480.96324
• Monoisotopic Mass: 480.09105584
• SMILES: n1c(c(CN(C(=O)c2sccc2)CCOC)cc2c1cc1c(c2)OCO1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccs1)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C25H21ClN2O4S/c1-30-8-7-28(25(29)23-6-3-9-33-23)14-18-10-17-12-21-22(32-15-31-21)13-20(17)27-24(18)16-4-2-5-19(26)11-16/h2-6,9-13H,7-8,14-15H2,1H3
• InChIKey: HKZPVTWAIAYREA-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)thiophene-2-carboxamide
• IUPAC Traditional name: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)thiophene-2-carboxamide
• Synonyms: N-{[6-(3-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.2781005
• LogD (pH = 7.4): 5.2796063
• Log P: 5.279626
• Molar Refractivity: 126.733 cm^3
• Polarizability: 51.357666 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.27
• LOG S: -4.61
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6