2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase ID: 439260
• Molecular Formular: C26H34N4O5
• Molecular Mass: 482.57196
• Monoisotopic Mass: 482.25292021
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1ccccc1OC
• InChI: InChI=1S/C26H34N4O5/c1-29(17-21-18-9-4-6-11-20(18)27-28-21)23(31)15-26(19-10-5-7-12-22(19)35-3)16-24(32)30(25(26)33)13-8-14-34-2/h5,7,10,12H,4,6,8-9,11,13-17H2,1-3H3,(H,27,28)
• InChIKey: RZUSUKRMFGRWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• Synonyms: 2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.420793
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4094232
• LogD (pH = 7.4): 1.4095339
• Log P: 1.4095353
• Molar Refractivity: 131.8942 cm^3
• Polarizability: 50.31771 Å^3
• Polar Surface Area: 104.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.7
• LOG S: -4.6
• Polar Surface Area: 104.83 Å^2
• Rotatable Bonds: 8