N-(1-benzothiophen-2-ylmethyl)-2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase ID: 409571
• Molecular Formular: C26H27ClN2O4S
• Molecular Mass: 499.02158
• Monoisotopic Mass: 498.13800603
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1sc2c(c1)cccc2)C)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1cc2c(s1)cccc2)C)c1ccccc1Cl
• InChI: InChI=1S/C26H27ClN2O4S/c1-28(17-19-14-18-8-3-6-11-22(18)34-19)23(30)15-26(20-9-4-5-10-21(20)27)16-24(31)29(25(26)32)12-7-13-33-2/h3-6,8-11,14H,7,12-13,15-17H2,1-2H3
• InChIKey: DROAPKACCJDLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-2-ylmethyl)-2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC Traditional name: N-(1-benzothiophen-2-ylmethyl)-2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• Synonyms: N-(1-benzothien-2-ylmethyl)-2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.559093
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5777116
• LogD (pH = 7.4): 3.5777118
• Log P: 3.5777118
• Molar Refractivity: 132.6811 cm^3
• Polarizability: 52.510418 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.31
• LOG S: -5.65
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 8