N-(cyclopropylmethyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 335182
• Molecular Formular: C25H34N2O5
• Molecular Mass: 442.54786
• Monoisotopic Mass: 442.2467722
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(CC1CC1)CC1OCCC1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(CC1CCCO1)CC1CC1)c1ccccc1
• InChI: InChI=1S/C25H34N2O5/c1-31-13-6-12-27-23(29)16-25(24(27)30,20-7-3-2-4-8-20)15-22(28)26(17-19-10-11-19)18-21-9-5-14-32-21/h2-4,7-8,19,21H,5-6,9-18H2,1H3
• InChIKey: XAYMMWNXGJIZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: N-(cyclopropylmethyl)-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-(tetrahydro-2-furanylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.439896
• Log P: 1.439896
• Molar Refractivity: 120.3362 cm^3
• Polarizability: 47.027096 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 18.607107
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4398955

供应商提供(Chembridge)

• Log P: 2.77
• LOG S: -3.67
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 10
• H Acceptors: 5
• H Donor: 0