N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)acetamide

• ChemBase ID: 823079
• Molecular Formular: C30H30ClN3O5
• Molecular Mass: 548.0293
• Monoisotopic Mass: 547.18739876
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)Cc1c(ccc(c1)OC)OC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1CC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)Cl)Cc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C30H30ClN3O5/c1-33(2)30-22(12-20-6-7-23(31)15-25(20)32-30)17-34(16-19-5-9-27-28(11-19)39-18-38-27)29(35)14-21-13-24(36-3)8-10-26(21)37-4/h5-13,15H,14,16-18H2,1-4H3
• InChIKey: PYEKZJXBQYMTQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)acetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}-2-(2,5-dimethoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.411003
• LogD (pH = 7.4): 5.4716096
• Log P: 5.4724417
• Molar Refractivity: 150.3679 cm^3
• Polarizability: 58.874817 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.44
• LOG S: -5.22
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 6