7-{[(2-ethoxypropyl)(methyl)amino]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 630580
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(CC(OCC)C)C
• Canonical SMILES: CN(CC(OCC)C)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C17H22N2O4/c1-4-21-11(2)8-19(3)9-13-5-12-6-15-16(23-10-22-15)7-14(12)18-17(13)20/h5-7,11H,4,8-10H2,1-3H3,(H,18,20)
• InChIKey: UPHSVJQPJVAAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(2-ethoxypropyl)(methyl)amino]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC Traditional name: 7-{[(2-ethoxypropyl)(methyl)amino]methyl}-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• Synonyms: 7-{[(2-ethoxypropyl)(methyl)amino]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570198
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1151516
• LogD (pH = 7.4): 0.63393587
• Log P: 1.7703091
• Molar Refractivity: 89.1156 cm^3
• Polarizability: 33.735283 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -3.21
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 6