7-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 865656
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C17H18N2O3/c1-2-13-4-3-5-19(13)9-12-6-11-7-15-16(22-10-21-15)8-14(11)18-17(12)20/h3-4,6-8,13H,2,5,9-10H2,1H3,(H,18,20)
• InChIKey: XXYMYTKRUHVAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC Traditional name: 7-[(2-ethyl-2,5-dihydropyrrol-1-yl)methyl]-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• Synonyms: 7-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl][1,3]dioxolo[4,5-g]quinolin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.569859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48572704
• LogD (pH = 7.4): 1.2747266
• Log P: 2.3386898
• Molar Refractivity: 86.1971 cm^3
• Polarizability: 32.061428 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -4.37
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 3