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

• ChemBase编号: 335184
• 分子式: C23H32FN3O4
• 平均质量: 433.5162832
• 单一同位素质量: 433.23768474
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(CC1OCCC1)CC)c1c(F)cccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C23H32FN3O4/c1-4-26(16-17-8-7-13-31-17)20(28)14-23(18-9-5-6-10-19(18)24)15-21(29)27(22(23)30)12-11-25(2)3/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3
• InChIKey: LHWBNWRYPLNCIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.501993
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7308853
• LogD (pH = 7.4): 0.015970834
• Log P: 1.1644889
• 摩尔折射率: 115.4694 cm^3
• 极化性: 44.592438 Å^3
• 极化表面积: 70.16 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: 2.65
• LOG S: -2.61
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7