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

• ChemBase ID: 529506
• Molecular Formular: C30H31N3O5
• Molecular Mass: 513.58424
• Monoisotopic Mass: 513.22637111
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)c1c(C)cccc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C30H31N3O5/c1-18-8-5-6-9-23(18)28-22(13-21-14-26-27(38-17-37-26)15-25(21)32-28)16-33(10-7-11-36-4)30(35)24-12-19(2)20(3)31-29(24)34/h5-6,8-9,12-15H,7,10-11,16-17H2,1-4H3,(H,31,34)
• InChIKey: VKXBJSABIIZJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-5,6-dimethyl-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-5,6-dimethyl-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(3-methoxypropyl)-5,6-dimethyl-N-{[6-(2-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002531
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7481854
• LogD (pH = 7.4): 3.7546113
• Log P: 3.754791
• Molar Refractivity: 145.8514 cm^3
• Polarizability: 57.95763 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.99
• LOG S: -5.13
• Polar Surface Area: 93.75 Å^2
• Rotatable Bonds: 7