N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 549986
• Molecular Formular: C29H30N2O5
• Molecular Mass: 486.5589
• Monoisotopic Mass: 486.21547207
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1cc(c(cc1)OC)OC)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C29H30N2O5/c1-30(19-20-10-15-24(35-3)25(16-20)36-4)26(32)17-29(18-27(33)31(2)28(29)34)23-13-11-22(12-14-23)21-8-6-5-7-9-21/h5-16H,17-19H2,1-4H3
• InChIKey: GDZSHQHXZJTDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: 2-[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-(3,4-dimethoxybenzyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.637491
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2841015
• LogD (pH = 7.4): 3.2841015
• Log P: 3.2841015
• Molar Refractivity: 136.9058 cm^3
• Polarizability: 54.23128 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.76
• LOG S: -4.87
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6