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

• ChemBase编号: 362174
• 分子式: C21H27ClN2O5
• 平均质量: 422.90248
• 单一同位素质量: 422.16084965
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(C1CCOC1)C)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(C1COCC1)C)c1ccccc1Cl
• InChI: InChI=1S/C21H27ClN2O5/c1-23(15-8-11-29-14-15)18(25)12-21(16-6-3-4-7-17(16)22)13-19(26)24(20(21)27)9-5-10-28-2/h3-4,6-7,15H,5,8-14H2,1-2H3
• InChIKey: RHTIOXQIGWZGKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(oxolan-3-yl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(oxolan-3-yl)acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(tetrahydro-3-furanyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.559093
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7460006
• LogD (pH = 7.4): 0.74600077
• Log P: 0.74600077
• 摩尔折射率: 108.5544 cm^3
• 极化性: 42.319088 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.58
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7