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

• ChemBase ID: 725941
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C17H17N3O4/c1-10(13-3-4-24-19-13)20(2)8-12-5-11-6-15-16(23-9-22-15)7-14(11)18-17(12)21/h3-7,10H,8-9H2,1-2H3,(H,18,21)
• InChIKey: DVQGYIFZFQQWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49782407
• LogD (pH = 7.4): 1.6926947
• Log P: 1.7831563
• Molar Refractivity: 88.931 cm^3
• Polarizability: 33.120552 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.07
• LOG S: -3.35
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 4