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

• ChemBase ID: 324468
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(CCOC)CCOC
• Canonical SMILES: COCCN(Cc1cc2cc3OCOc3cc2[nH]c1=O)CCOC
• InChI: InChI=1S/C17H22N2O5/c1-21-5-3-19(4-6-22-2)10-13-7-12-8-15-16(24-11-23-15)9-14(12)18-17(13)20/h7-9H,3-6,10-11H2,1-2H3,(H,18,20)
• InChIKey: XIDJNXDPWCFQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.57009
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4979917
• LogD (pH = 7.4): 0.26383463
• Log P: 0.94995064
• Molar Refractivity: 90.9917 cm^3
• Polarizability: 34.451797 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.35
• LOG S: -3.25
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 8