2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide

• ChemBase编号: 470973
• 分子式: C21H27FN2O4
• 平均质量: 390.4484832
• 单一同位素质量: 390.19548557
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CC1OCCC1)CCC)c1cc(F)ccc1
• Canonical SMILES: CCCN(C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)F)CC1CCCO1
• InChI: InChI=1S/C21H27FN2O4/c1-3-9-24(14-17-8-5-10-28-17)19(26)13-21(12-18(25)23(2)20(21)27)15-6-4-7-16(22)11-15/h4,6-7,11,17H,3,5,8-10,12-14H2,1-2H3
• InChIKey: BFFUVNRWVXTBLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.634193
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6683666
• LogD (pH = 7.4): 1.6683668
• Log P: 1.6683668
• 摩尔折射率: 101.9743 cm^3
• 极化性: 39.399456 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.12
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5