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

• ChemBase编号: 378166
• 分子式: C22H26FN3O4
• 平均质量: 415.4579432
• 单一同位素质量: 415.19073455
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(Cc1occc1)C)c1cc(F)ccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccco1)C)c1cccc(c1)F)C
• InChI: InChI=1S/C22H26FN3O4/c1-24(2)9-10-26-20(28)14-22(21(26)29,16-6-4-7-17(23)12-16)13-19(27)25(3)15-18-8-5-11-30-18/h4-8,11-12H,9-10,13-15H2,1-3H3
• InChIKey: PEHMWXXRZIIXQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.593597
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7215625
• LogD (pH = 7.4): 0.025293611
• Log P: 1.1738117
• 摩尔折射率: 109.4696 cm^3
• 极化性: 41.88906 Å^3
• 极化表面积: 74.07 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: 2.06
• LOG S: -2.69
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 7