2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(oxan-2-ylmethyl)acetamide

• ChemBase编号: 537825
• 分子式: C22H29ClN2O5
• 平均质量: 436.92906
• 单一同位素质量: 436.17649972
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CC1OCCCC1)C)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CC1CCCCO1)C)c1ccccc1Cl
• InChI: InChI=1S/C22H29ClN2O5/c1-24(15-16-7-5-6-11-30-16)19(26)13-22(17-8-3-4-9-18(17)23)14-20(27)25(21(22)28)10-12-29-2/h3-4,8-9,16H,5-7,10-15H2,1-2H3
• InChIKey: JROOBUJLBBUUOM-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-methyl-N-(oxan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(oxan-2-ylmethyl)acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.54025
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6479722
• LogD (pH = 7.4): 1.6479723
• Log P: 1.6479723
• 摩尔折射率: 112.9346 cm^3
• 极化性: 44.1499 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: 2.79
• LOG S: -3.26
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7