N-ethyl-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 409816
• 分子式: C22H29FN2O5
• 平均质量: 420.4744632
• 单一同位素质量: 420.20605026
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CC1OCCC1)CC)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CC1CCCO1)CC)c1ccccc1F
• InChI: InChI=1S/C22H29FN2O5/c1-3-24(15-16-7-6-11-30-16)19(26)13-22(17-8-4-5-9-18(17)23)14-20(27)25(21(22)28)10-12-29-2/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3
• InChIKey: ODZHTJKDZUCZFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.493336
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0988687
• LogD (pH = 7.4): 1.0988688
• Log P: 1.0988688
• 摩尔折射率: 108.4938 cm^3
• 极化性: 41.961662 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.14
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7