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

• ChemBase ID: 683484
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C18H22N2O4/c1-2-3-14-10-22-5-4-20(14)9-13-6-12-7-16-17(24-11-23-16)8-15(12)19-18(13)21/h6-8,14H,2-5,9-11H2,1H3,(H,19,21)
• InChIKey: WMHPVDFEQTZHJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.55589944
• LogD (pH = 7.4): 2.015508
• Log P: 2.2090673
• Molar Refractivity: 91.523 cm^3
• Polarizability: 34.850414 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.09
• LOG S: -4.25
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 4