3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 529096
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(CC1OCCOC1)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(CC1COCCO1)C
• InChI: InChI=1S/C17H22N2O4/c1-19(10-15-11-22-5-6-23-15)9-13-7-12-3-4-14(21-2)8-16(12)18-17(13)20/h3-4,7-8,15H,5-6,9-11H2,1-2H3,(H,18,20)
• InChIKey: RKEQWCIQJARANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-methoxy-1H-quinolin-2-one
• Synonyms: 3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-methoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4380001
• LogD (pH = 7.4): 0.3291279
• Log P: 1.057288
• Molar Refractivity: 89.3892 cm^3
• Polarizability: 33.75308 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -2.8
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 5