N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 741700
• 分子式: C25H27FN2O5
• 平均质量: 454.4906832
• 单一同位素质量: 454.19040019
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CC1Oc2c(C1)cccc2)C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CC1Cc2c(O1)cccc2)C)c1ccccc1F
• InChI: InChI=1S/C25H27FN2O5/c1-27(16-18-13-17-7-3-6-10-21(17)33-18)22(29)14-25(19-8-4-5-9-20(19)26)15-23(30)28(24(25)31)11-12-32-2/h3-10,18H,11-16H2,1-2H3
• InChIKey: PJUDWBUQOCRVHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.493341
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.067177
• LogD (pH = 7.4): 2.067177
• Log P: 2.067177
• 摩尔折射率: 119.0225 cm^3
• 极化性: 45.976097 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: 3.2
• LOG S: -3.9
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7