N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase ID: 385497
• Molecular Formular: C25H28N2O6
• Molecular Mass: 452.49962
• Monoisotopic Mass: 452.19473663
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1C
• InChI: InChI=1S/C25H28N2O6/c1-17-6-3-4-7-19(17)25(14-23(29)27(24(25)30)10-5-11-31-2)13-22(28)26-15-18-8-9-20-21(12-18)33-16-32-20/h3-4,6-9,12H,5,10-11,13-16H2,1-2H3,(H,26,28)
• InChIKey: TZFUPCTUFMBINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.092886
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8781816
• LogD (pH = 7.4): 1.8781816
• Log P: 1.8781816
• Molar Refractivity: 120.6635 cm^3
• Polarizability: 46.891983 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.39
• LOG S: -4.63
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 8