2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide

• ChemBase编号: 333568
• 分子式: C23H31ClN2O5
• 平均质量: 450.95564
• 单一同位素质量: 450.19214978
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CC1OCCC1)CCC)c1c(Cl)cccc1
• Canonical SMILES: CCCN(C(=O)CC1(CC(=O)N(C1=O)CCOC)c1ccccc1Cl)CC1CCCO1
• InChI: InChI=1S/C23H31ClN2O5/c1-3-10-25(16-17-7-6-12-31-17)20(27)14-23(18-8-4-5-9-19(18)24)15-21(28)26(22(23)29)11-13-30-2/h4-5,8-9,17H,3,6-7,10-16H2,1-2H3
• InChIKey: QHXLMYXHMRRIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-propyl-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.540243
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0827339
• LogD (pH = 7.4): 2.082734
• Log P: 2.082734
• 摩尔折射率: 117.6062 cm^3
• 极化性: 45.981785 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.72
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7