N-cyclohexyl-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 764593
• 分子式: C24H29FN2O4
• 平均质量: 428.4964632
• 单一同位素质量: 428.21113564
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(C1CCCCC1)CC#C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(C1CCCCC1)CC#C)c1ccccc1F
• InChI: InChI=1S/C24H29FN2O4/c1-3-13-26(18-9-5-4-6-10-18)21(28)16-24(19-11-7-8-12-20(19)25)17-22(29)27(23(24)30)14-15-31-2/h1,7-8,11-12,18H,4-6,9-10,13-17H2,2H3
• InChIKey: GBSJJCNBJHAVML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: N-cyclohexyl-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide
• 别名: N-cyclohexyl-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-2-propyn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 18.49331
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3508253
• LogD (pH = 7.4): 2.3508255
• Log P: 2.3508255
• 摩尔折射率: 114.0849 cm^3
• 极化性: 43.80928 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.34
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8