N-(3-methoxypropyl)-2-(3-methyl-1H-pyrazol-1-yl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}acetamide

• ChemBase ID: 487728
• Molecular Formular: C28H30N4O4
• Molecular Mass: 486.5622
• Monoisotopic Mass: 486.22670546
• SMILES: n1c(c(CN(C(=O)Cn2nc(cc2)C)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)Cn1ccc(n1)C)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C28H30N4O4/c1-19-7-4-5-8-23(19)28-22(13-21-14-25-26(36-18-35-25)15-24(21)29-28)16-31(10-6-12-34-3)27(33)17-32-11-9-20(2)30-32/h4-5,7-9,11,13-15H,6,10,12,16-18H2,1-3H3
• InChIKey: IJKGPEYODKFFSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-2-(3-methyl-1H-pyrazol-1-yl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}acetamide
• IUPAC Traditional name: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-(3-methylpyrazol-1-yl)acetamide
• Synonyms: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.708221
• LogD (pH = 7.4): 3.7156165
• Log P: 3.7157114
• Molar Refractivity: 147.2682 cm^3
• Polarizability: 55.074783 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.34
• LOG S: -4.82
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 8