N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]oxolane-2-carboxamide

• ChemBase ID: 563302
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)C1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)C1CCCO1)Cc1cc2cc3OCOc3cc2nc1N(C)C)C
• InChI: InChI=1S/C22H30N4O4/c1-24(2)7-8-26(22(27)18-6-5-9-28-18)13-16-10-15-11-19-20(30-14-29-19)12-17(15)23-21(16)25(3)4/h10-12,18H,5-9,13-14H2,1-4H3
• InChIKey: RGMUECJLJBISSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]oxolane-2-carboxamide
• Synonyms: N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.896059
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.3315098
• LogD (pH = 7.4): 0.97348994
• Log P: 2.0872033
• Molar Refractivity: 115.061 cm^3
• Polarizability: 45.329414 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.53
• LOG S: -1.21
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 5