N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 832309
• Molecular Formular: C25H29N3O5
• Molecular Mass: 451.51486
• Monoisotopic Mass: 451.21072104
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)C1Oc2c(OC1)cccc2)CCOC
• Canonical SMILES: COCCN(C(=O)C1COc2c(O1)cccc2)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C25H29N3O5/c1-27(2)24-18(13-17-9-10-19(31-4)14-20(17)26-24)15-28(11-12-30-3)25(29)23-16-32-21-7-5-6-8-22(21)33-23/h5-10,13-14,23H,11-12,15-16H2,1-4H3
• InChIKey: BPYFWONLPUUREQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.635697
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.6409743
• LogD (pH = 7.4): 3.1822171
• Log P: 3.1967099
• Molar Refractivity: 125.2436 cm^3
• Polarizability: 49.28004 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.62
• LOG S: -4.05
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 5