N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide

• ChemBase ID: 436941
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)c1c(OC)cccc1)CCN(C)C
• Canonical SMILES: COc1ccccc1C(=O)N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CCN(C)C
• InChI: InChI=1S/C25H30N4O4/c1-27(2)10-11-29(25(30)19-8-6-7-9-21(19)31-5)15-18-12-17-13-22-23(33-16-32-22)14-20(17)26-24(18)28(3)4/h6-9,12-14H,10-11,15-16H2,1-5H3
• InChIKey: MSRMBZNSVRGYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.07826231
• LogD (pH = 7.4): 2.2267535
• Log P: 3.340074
• Molar Refractivity: 128.455 cm^3
• Polarizability: 49.89403 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.66
• LOG S: -2.9
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 5