N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3,5-dimethoxybenzamide

• ChemBase ID: 365868
• Molecular Formular: C31H30FN3O6
• Molecular Mass: 559.5848032
• Monoisotopic Mass: 559.21186392
• SMILES: c1(c(CN(C(=O)c2cc(cc(c2)OC)OC)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(cc2)F)N1CCOCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H30FN3O6/c1-37-25-13-22(14-26(16-25)38-2)31(36)35(17-20-3-6-28-29(11-20)41-19-40-28)18-23-12-21-4-5-24(32)15-27(21)33-30(23)34-7-9-39-10-8-34/h3-6,11-16H,7-10,17-19H2,1-2H3
• InChIKey: GTUHTXXONPQQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3,5-dimethoxybenzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.7167363
• LogD (pH = 7.4): 4.8110824
• Log P: 4.812433
• Molar Refractivity: 150.8026 cm^3
• Polarizability: 58.273823 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.6
• LOG S: -4.78
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 6