N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 502485
• Molecular Formular: C28H25FN2O3
• Molecular Mass: 456.5081032
• Monoisotopic Mass: 456.18492089
• SMILES: N(C(=O)c1cc(c2ccc(cc2)F)ccc1)(Cc1cc(c(cc1)OC)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)c1cccc(c1)c1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C28H25FN2O3/c1-33-26-11-6-21(16-27(26)34-2)19-31(18-20-12-14-30-15-13-20)28(32)24-5-3-4-23(17-24)22-7-9-25(29)10-8-22/h3-17H,18-19H2,1-2H3
• InChIKey: SCFAUTLVIOPLFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: N-(3,4-dimethoxybenzyl)-4'-fluoro-N-(4-pyridinylmethyl)-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8674994
• LogD (pH = 7.4): 4.975477
• Log P: 4.977097
• Molar Refractivity: 130.2771 cm^3
• Polarizability: 50.75846 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.15
• LOG S: -5.75
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6