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

• ChemBase ID: 733644
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(Cc1ncccc1C)C
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2[nH]c1=O)Cc1ncccc1C
• InChI: InChI=1S/C19H19N3O3/c1-12-4-3-5-20-16(12)10-22(2)9-14-6-13-7-17-18(25-11-24-17)8-15(13)21-19(14)23/h3-8H,9-11H2,1-2H3,(H,21,23)
• InChIKey: SIXZYYHXOOSRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61030334
• LogD (pH = 7.4): 1.9916414
• Log P: 2.1455956
• Molar Refractivity: 95.8794 cm^3
• Polarizability: 36.12404 Å^3
• Polar Surface Area: 63.69 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: 2.83
• LOG S: -2.78
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4