N-[(5-chlorothiophen-2-yl)methyl]-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 389044
• 分子式: C22H25ClN2O4S
• 平均质量: 448.9629
• 单一同位素质量: 448.12235597
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1sc(cc1)Cl
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1ccc(s1)Cl)c1ccccc1C
• InChI: InChI=1S/C22H25ClN2O4S/c1-15-6-3-4-7-17(15)22(12-19(26)24-14-16-8-9-18(23)30-16)13-20(27)25(21(22)28)10-5-11-29-2/h3-4,6-9H,5,10-14H2,1-2H3,(H,24,26)
• InChIKey: AMWGPSQVNFEQEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.552825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9378703
• LogD (pH = 7.4): 2.93787
• Log P: 2.9378703
• 摩尔折射率: 115.7512 cm^3
• 极化性: 45.037407 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -6.0
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8