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

• ChemBase ID: 724039
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(Cc1cc2cc3OCOc3cc2[nH]c1=O)Cc1noc(n1)C
• InChI: InChI=1S/C17H18N4O4/c1-3-21(8-16-18-10(2)25-20-16)7-12-4-11-5-14-15(24-9-23-14)6-13(11)19-17(12)22/h4-6H,3,7-9H2,1-2H3,(H,19,22)
• InChIKey: DPICQQBYFDVULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570001
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3789318
• LogD (pH = 7.4): 1.8049138
• Log P: 1.8142463
• Molar Refractivity: 92.8334 cm^3
• Polarizability: 34.037964 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.37
• LOG S: -3.72
• Polar Surface Area: 93.48 Å^2
• Rotatable Bonds: 5